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Creatine

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C4H9N3O2 · 131.13 g/mol

IUPAC name: 2-[carbamimidoyl(methyl)amino]acetic acid

Also called N-methylguanidinoacetic acid, methylguanidoacetic acid

Amino acids
Open in Athanor
The structure of Creatine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
2-[carbamimidoyl(methyl)amino]acetic acid
Synonyms
N-methylguanidinoacetic acid, methylguanidoacetic acid, Creatin
+ 37 more

N-amidinosarcosine, Kreatin, Krebiozon, methylglycocyamine, N-methyl-N-guanylglycine, Glycine, N-(aminoiminomethyl)-N-methyl-, Pyrolysate, (alpha-Methylguanido)acetic acid, N-carbamimidoyl-N-methylglycine, Cosmocair C 100, Kreatinum, Neotine, 2-(1-methylcarbamimidamido)acetic acid, N-(aminoiminomethyl)-N-methylglycine, alpha-Methylguanidino acetic acid, 2-[carbamimidoyl(methyl)amino]acetic acid, NSC-8752, DTXSID1040451, MU72812GK0, (N-methylcarbamimidamido)acetic acid, ((amino(imino)methyl)(methyl)amino)acetic acid, N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE, CHEBI:16919, 2-(carbamimidoyl(methyl)amino)acetic acid, [[Amino(imino)methyl](methyl)amino]acetic acid, N-((E)-AMINO(IMINO)METHYL)-N-METHYLGLYCINE, RefChem:5707, DTXCID9020451, 200-306-6, 2-(1-Methylguanidino)acetic acid, Creatine, hydrate, Creatine, anhydrous, Methylguanidoacetic acid, MFCD00004282, (.alpha.-Methylguanido)acetic acid, Creatine anhydrous, NSC 8752

Molecular formula
C4H9N3O2
Empirical formula
C4H9N3O2
Molecular weight
131.13 g/mol
Exact mass
131.06948
CAS number
57-00-1
PubChem CID
586
Canonical SMILES
CN(CC(=O)O)C(=N)N
Isomeric SMILES
CN(CC(=O)O)C(=N)N
InChI
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKey
CVSVTCORWBXHQV-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity
Melting point
Reported, but no value passed the checks.
The value and why
  • Decomposes at 303 °C (could not be read; source [1])
Solubility in water
In water, 1.33 × 10⁴ mg/L at 18 °C[1]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Slightly soluble in water, insoluble in ether[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 309
–shownIn water, 1.33X10+4 mg/L at 18 °C[1] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 124
pKa
pKa1 = 3.8 (carboxylic acid)[1]
2 values

Only one source reports it.

ValueAs writtenSource
–shownpKa1 = 3.8 (carboxylic acid)[1] Hazardous Substances Data Bank (HSDB)cites Hilal SH et al; pp. 291-353 in Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol. 1 NY, NY: Elsevier (1994). SPARC pKa/property server Available from, as of June 20, 2005: https://ibmlc2.chem.uga.edu/sparc/
–pKa2 = 12.7 (amine)[1] Hazardous Substances Data Bank (HSDB)cites Hilal SH et al; pp. 291-353 in Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol. 1 NY, NY: Elsevier (1994). SPARC pKa/property server Available from, as of June 20, 2005: https://ibmlc2.chem.uga.edu/sparc/

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
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
3
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2 computed here · PubChem 3
TPSA (Ų)
90.4
Formal charge
0
XLogP3
-1.2 PubChem
Complexity
134 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

  • C36.64%
  • H6.92%
  • N32.04%
  • O24.40%

Isotope pattern

100%131.0705.6%132.072133.074

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
-1.1 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.17 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.59 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 131.13
  • log P ≤ 5 (Crippen): -1.1
  • H-bond donors ≤ 5: 3
  • 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: 206 company reports to ECHA. Source [2].

  • Harmful or irritant
  • H315Causes skin irritation (27.7% of reports)
  • H319Causes serious eye irritation (27.7% of reports)
  • H335May cause respiratory irritation (27.7% 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 (2)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 72.3% (149 of 206) of all reports.
  • [2] European Chemicals Agency (ECHA) · 206 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: MuseChem, Clinivex, 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. [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.