DBU

Athanor · official

C₉H₁₆N₂ · 152.24 g/mol

IUPAC name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

Also called 1,8-diazabicyclo[5.4.0]undec-7-ene, amidine base

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerMay be corrosive to metals · Toxic if swallowed · Harmful if swallowed · Harmful in contact with skin · Causes severe skin burns and eye damage · Causes serious eye damage · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
Synonyms: 1,8-diazabicyclo[5.4.0]undec-7-ene, amidine base, 1,8-Diazabicyclo[5.4.0]undec-7-ene
+ 37 more
1,8-Diazabicyclo(5.4.0)undec-7-ene, Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-, DTXSID2049424, H1ILJ6IBUX, AMICURE DBUE, DABCO DBU, NSC-111184, DTXCID1029384, ALCANPOUDRE DBU 70-3KG, NSC-230466, 1,8-DIAZA-7-BICYCLO(5.4.0)UNDECENE, Pyrimido(1,2-a)azepine, 2,3,4,6,7,8,9,10-octahydro-, 1,8-diazabicyclo(5.4.0]undec-7-ene, 1,8-Diazabicyclo[5.4.0}undec-7-ene, 1,8-diazabicyclo{5.4.0]undec-7-ene, RefChem:73734, 1,8-DBU, 229-713-7, 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine, 1,8-Diazabicyclo[5.4.0]-7-undecene, 1,8-diazabicyclo[5,4,0]undec-7-ene, 2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine, MFCD00006930, 1,8-diazabicyclo(5,4,0)undec-7-ene, 1,8-diazabicyclo[5,4,0]-undec-7-ene, CHEMBL1489129, 1,8-diazabicyclo[5.4.0]undec-7-en, 1,5-Diazabicyclo[5.4.0]-5-undecene, 1,5-Diazabicyclo[5.4.0]undec-5-ene, 2,3,4,6,7,8,9,10-Octahydropyrimidol[1,2-a]azepine, 1,5-Diazabicyclo(5.4.0)undec-5-ene, 1,8-diazabicyclo[5.4.0]undeca-7-ene, 1,8-diazabicyclo (5.4.0)undec-7-ene, 1,8-diazabicyclo [5.4.0]-7-undecene, UNII-H1ILJ6IBUX, 1,8-diazabicyclo(5.4.0)undec-7ene, 1,8-diazabicyclo[5.4.0]undec-7ene
Molecular formula: C₉H₁₆N₂
Empirical formula: C₉H₁₆N₂
Molecular weight: 152.24 g/mol
Exact mass: 152.13135
CAS number: 6674-22-2
PubChem CID: 81184
Canonical SMILES: C1CCC2=NCCCN2CC1
Isomeric SMILES: C1CCC2=NCCCN2CC1
InChI: InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2
InChIKey: GQHTUMJGOHRCHB-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Liquid; Dry Powder[1]
Density: 1.018 @25 °C[2]
Vapor pressure: 5.3 [mmHg] @37.700000000000003 °C[2]

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: 11
Rings: 2
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.89
H-bond donors: 0
H-bond acceptors: 2 computed here · PubChem 1
Rotatable bonds: 0
TPSA (Å²): 15.6
Formal charge: 0
XLogP3: 1.4 PubChem
Complexity: 163 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

C71.01%
H10.59%
N18.40%

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: 1.66 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.83 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.56 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 152.24
log P ≤ 5 (Crippen): 1.66
H-bond donors ≤ 5: 0
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

Danger

Most widely reported: 776 company reports to ECHA. Source [3].

Corrosive
Acute toxicity
Harmful or irritant

H290May be corrosive to metals (18.3% of reports)
H301Toxic if swallowed (71.5% of reports)
H302Harmful if swallowed (22.2% of reports)
H312Harmful in contact with skin (17.5% of reports)
H314Causes severe skin burns and eye damage (93.7% of reports)
H318Causes serious eye damage (73.5% of reports)
H412Harmful to aquatic life with long lasting effects (42% of reports)

Precautionary statements: P234, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P390, P405, P406, P501

View all classifications (2)

[3] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 6.2% (48 of 776) of reports.
[3] European Chemicals Agency (ECHA) · 776 reports · DangerH290, H301, H302, H312, H314, H318, H412

Safety data sheets on the supplier’s page: Synthonix, Inc., MolCore, Sigma-Aldrich.

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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[2]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank of North America (MoNA) · CC BY 4.0 · 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.