Basic information
- CAS
627531-14-0- Standard SMILES
Cc1c(N2C(=O)[C@H]3[C@@H](O)CCCN3C2=O)ccc(C#N)c1Cl- InChIKey
IJBRMQHBIDDYIS-WCQYABFASA-N- Molecular formula
- C15H14ClN3O3
- Average molar mass
- 319.74 g/mol
Names & identifiers
- Preferred name
- 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
- IUPAC
- 4-[(8S,8aR)-8-hydroxy-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
- English name
- BMS-546929
- Molecular formula
- C15H14ClN3O3
- Molecular weight
- 319.75
Names & synonyms
SCHEMBL13199495BMS-546929Benzonitrile, 2-chloro-4-[(8S,8aR)-hexahydro-8-hydroxy-1,3-dioxoimidazo[1,5-a]pyridin-2(3H)-yl]-3-methyl-
Database identifiers
- CAS
627531-14-0
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 84.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 545
Physicochemical properties
- Boiling point
- 531.2 · 531.2±60.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 13.38 · 13.38±0.20(Predicted)
Chemistry & industry
Suppliers4 total
Hebei Shengyuan Jinlong Import and Export Co. LTD+86-17367750398 · [email protected]
宜昌尚诺德生物医药科技有限公司0717-6855399 15377615856 · [email protected]
广州鑫研泽生物科技有限公司18120340188 · [email protected]
ANHUI BYERSEN BIOTECH CO. LTD+8617355064950 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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