Basic information
- CAS
80986-21-6- Standard SMILES
O=C1N[C@@H]2CN[C@H]1C2- InChIKey
QNXBWPAFCHPJMM-IMJSIDKUSA-N- Molecular formula
- C5H8N2O
- Average molar mass
- 112.13 g/mol
- Monoisotopic mass
- 112.06366288
Names & identifiers
- Preferred name
- (1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one
- IUPAC
- (1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one
- English name
- (1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one
- Molecular formula
- C5H8N2O
- Molecular weight
- 112.13
Names & synonyms
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one(1S,4S)-2,5-Diazabicyclo(2.2.1)heptan-3-oneRefChem:394181958-190-480986-21-6MFCD19687985SCHEMBL11269671DTXSID301267187AKOS030254014PS-17457CS-0455963F88327
Show more names
2,5-Diazabicyclo[2.2.1]heptan-3-one, (1S)- (9CI)(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one - [D87462]
2,5-Diazabicyclo[2.2.1]heptan-3-one, (1S)-SCHEMBL3069661(1S,4S)-2,5-diazabicyclo[2 2 1]heptan-3-one
Database identifiers
- CAS
80986-21-6- PubChem CID
- 12831721
- DTXSID
DTXSID301267187- EC Number
- 958-190-4
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Boiling point
- 339.2 · 339.2±35.0 °C(Predicted)
- Density
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- pka
- 15.21 · 15.21±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (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.
Chemistry & industry
Suppliers3 total
Aladdin Scientific[email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
南京药石科技股份有限公司4000255188 13327728092 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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