Nicotinamide (C6H6N2O): structure, properties and hazards

Names and identifiers

IUPAC name: pyridine-3-carboxamide
Synonyms: niacinamide, vitamin B3, vitamin PP
+ 37 more
pyridine-3-carboxamide, 3-Pyridinecarboxamide, Nicotinic acid amide, Aminicotin, Amixicotyn, Benicot, Dipegyl, Nicofort, Papulex, Nicotinic amide, Delonin amide, Pelonin amide, Inovitan PP, Nicotilamide, Nicotylamide, Endobion, Hansamid, Nicamindon, Nicobion, Nicovitol, Nikotinamid, Niozymin, Savacotyl, Pelmine, 3-Carbamoylpyridine, Austrovit PP, Vi-Nicotyl, Amnicotin, Nicomidol, Nicosylamide, Nicotamide, Nicotililamido, Nicovitina, Nicozymin, Niocinamide, Niacevit, Niamide
Molecular formula: C₆H₆N₂O
Empirical formula: C₆H₆N₂O
Molecular weight: 122.12 g/mol
Exact mass: 122.04801
CAS number: 98-92-0
PubChem CID: 936
Canonical SMILES: C1=CC(=CN=C1)C(=O)N
Isomeric SMILES: C1=CC(=CN=C1)C(=O)N
InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless needles[4]
6 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Nicotinamide is a white powder. (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Dry Powder [2] EPA Chemical Data Reporting (CDR)
– WHITE CRYSTALLINE POWDER. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless crystalline solid [4] Hazardous Substances Data Bank (HSDB)cites Van Arnum SD; Niacin, Nicotinamide, and Nicotinic Acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 4 Dec 2000
– White, crystalline powder [4] Hazardous Substances Data Bank (HSDB)cites Chase et al; Remington's Pharmaceutical Sciences 14th ed. Mack Publ Co. Easton, PA p. 1039 (1970)
–shown Colorless needles [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 966
Odor: Odorless[4]
Melting point: 127-131 °C[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
129 to 131 °C 264 to 268 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
127 to 131 °Cshown 127-131 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
Boiling point: 150 to 160 °C (302 to 320 °F) at 760 mmHg (NTP, 1992)[1]
Density: 1.4 g/cm³[3]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
– 1.4 (NTP, 1992) - Denser than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown 1.4 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.4 @25 °C [5] PAC Chemical Database, U.S. Department of Energy
4 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Solubility in water: Solubility in water, g/100ml at 20 °C: 100 (very good)[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 70 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Very soluble in water; 1 g is soluble in 1 mL water [4] Hazardous Substances Data Bank (HSDB)cites Van Arnum SD; Niacin, Nicotinamide, and Nicotinic Acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 4 Dec 2000
– For more Solubility (Complete) data for Nicotinamide (6 total), please visit the HSDB record page. [4] Hazardous Substances Data Bank (HSDB)
–shown Solubility in water, g/100ml at 20 °C: 100 (very good) [3] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: -0.38[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = -0.37 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 19
–shown -0.38 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 3.35 (conjugate acid)[4]
Vapor pressure: Vapor pressure, kPa at 35 °C: 3.1[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
23 mmHgshown Vapor pressure, kPa at 35 °C: 3.1 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.00042 mmHg 0.00042 [mm Hg] @25 °C [5] PAC Chemical Database, U.S. Department of Energy
Flash point: 182 °C[3]
Autoignition temperature: 480 °C[3]

Value	As written	Source
–	Nicotinamide is a white powder. (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Dry Powder	[2] EPA Chemical Data Reporting (CDR)
–	WHITE CRYSTALLINE POWDER.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless crystalline solid	[4] Hazardous Substances Data Bank (HSDB)cites Van Arnum SD; Niacin, Nicotinamide, and Nicotinic Acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 4 Dec 2000
–	White, crystalline powder	[4] Hazardous Substances Data Bank (HSDB)cites Chase et al; Remington's Pharmaceutical Sciences 14th ed. Mack Publ Co. Easton, PA p. 1039 (1970)
–shown	Colorless needles	[4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 966

Value	As written	Source
129 to 131 °C	264 to 268 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
127 to 131 °Cshown	127-131 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	1.4 (NTP, 1992) - Denser than water	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown	1.4 g/cm³	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.4 @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Very soluble in water; 1 g is soluble in 1 mL water	[4] Hazardous Substances Data Bank (HSDB)cites Van Arnum SD; Niacin, Nicotinamide, and Nicotinic Acid. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 4 Dec 2000
–	For more Solubility (Complete) data for Nicotinamide (6 total), please visit the HSDB record page.	[4] Hazardous Substances Data Bank (HSDB)
–shown	Solubility in water, g/100ml at 20 °C: 100 (very good)	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = -0.37	[4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 19
–shown	-0.38	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
23 mmHgshown	Vapor pressure, kPa at 35 °C: 3.1	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
0.00042 mmHg	0.00042 [mm Hg] @25 °C	[5] PAC Chemical Database, U.S. Department of Energy

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 9
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 1
H-bond acceptors: 2
Rotatable bonds: 1
TPSA (Å²): 56
Formal charge: 0
XLogP3: -0.4 PubChem
Complexity: 114 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C59.01%
H4.95%
N22.94%
O13.10%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.18 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.69 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 122.13
log P ≤ 5 (Crippen): 0.18
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 1,154 company reports to ECHA. Source [6].

Harmful or irritant

H315Causes skin irritation (28.6% of reports)
H319Causes serious eye irritation (99.6% of reports)
H335May cause respiratory irritation (28.4% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (3)

[6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.3% (3 of 1154) of reports.
[6] European Chemicals Agency (ECHA) · 1,154 reports · WarningH315, H319, H335
[4] Hazardous Substances Data Bank (HSDB) · WarningH315, H319, H335

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Fresh air, rest.[3]
Rinse skin with plenty of water or shower.[3]
Rinse with plenty of water (remove contact lenses if easily possible).[3]

Storage

Separated from oxidants.[3]
Keep container tightly closed in a dry and well-ventilated place. Keep in a dry place.[4]

Safety data sheets on the supplier’s page: Sigma-Aldrich, BLD Pharm, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[7]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[8]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[10]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.