Basic information
- CAS
114612-38-3- Standard SMILES
O=C1CN[C@H]2CCCC[C@@H]2N1- InChIKey
JPYREMMLJKWDCF-BQBZGAKWSA-N- Molecular formula
- C8H14N2O
- Average molar mass
- 154.21 g/mol
Names & identifiers
- Preferred name
- (4aS,8aS)-octahydroquinoxalin-2(1H)-one
- IUPAC
- (4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
- English name
- 2(1H)-Quinoxalinone,octahydro-,(4aR,8aR)-rel-(9CI)
- Molecular formula
- C8H14N2O
- Molecular weight
- 154.21
Names & synonyms
32044-24-9(4aS,8aS)-octahydroquinoxalin-2(1H)-one2(1H)-Quinoxalinone,octahydro-,(4aS-trans)-(9CI)SCHEMBL1005944JPYREMMLJKWDCF-BQBZGAKWSA-N(4As-trans)-octahydro-2(1h)-quinoxalinoneDB-223087trans-Octahydro-quinoxalin-2-one(4AS,8AR)-OCTAHYDROQUINOXALIN-2(1H)-ONErel-(4aR,8aR)-Octahydro-2(1H)-quinoxalinone2(1H)-Quinoxalinone, octahydro-, (4aR,8aR)-rel-2(1H)-Quinoxalinone,octahydro-,(4aR,8aR)-rel-(9CI)
Database identifiers
- CAS
114612-38-3
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 199 · 199-199.5 °C
- Boiling point
- 350.532 · 350.532±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.049 · 1.049±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.168 · 15.168±0.20(predicted)
Chemistry & industry
Suppliers4 total
海济医药科技（苏州）有限公司18012778619 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
江苏药泽医药科技有限公司18550739526 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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