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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 12831721Generated: October 30, 2026

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one · 2,5-Diazabicyclo[2.2.1]heptan-3-one, (1S)- (9CI) · (1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one - [D87462]

https://huagongshe.com/en/chemical/12831721

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one molecular structure

Identifiers & Physical Properties

CAS No.80986-21-6
Molecular formulaC5H8N2O
Average molar mass112.13 g/mol
Monoisotopic mass112.06366288 g/mol
SMILESO=C1N[C@@H]2CN[C@H]1C2
InChIKeyQNXBWPAFCHPJMM-IMJSIDKUSA-N
PubChem CID12831721
EC No.958-190-4
DTXSIDDTXSID301267187

Chemical & Physical Properties

XLogP-0.9
Topological polar surface area41.1
Hydrogen bond donors2
Hydrogen bond acceptors2
Rotatable bonds0
Heavy atoms8
Formal charge0
Complexity134
Boiling point339.2±35.0 °C(Predicted)
Density1.195±0.06 g/cm3(Predicted)
pKa (acidity coefficient)15.21±0.20(Predicted)

Safety & Regulations

GHS classificationWarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.