Basic information
- CAS
1259393-32-2- Standard SMILES
COC(=O)N1CCC[C@H](Nc2nnn(C)n2)c2cc(C)cc(C)c21- InChIKey
BVUDZYDQGITIJZ-ZDUSSCGKSA-N- Molecular formula
- C16H22N6O2
- Average molar mass
- 330.38 g/mol
- Monoisotopic mass
- 330.18042397
Names & identifiers
- Preferred name
- 1H-1-Benzazepine-1-carboxylic acid, 2,3,4,5-tetrahydro-7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-, methyl ester, (5S)-
- IUPAC
- methyl (5S)-7,9-dimethyl-5-[(2-methyltetrazol-5-yl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
- English name
- methyl(S)-7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate
- Molecular formula
- C16H22N6O2
- Molecular weight
- 330.38
Names & synonyms
1259393-32-21H-1-Benzazepine-1-carboxylic acid, 2,3,4,5-tetrahydro-7,9-dimethyl-5-[(2-methyl-2H-tetrazol-5-yl)amino]-, methyl ester, (5S)-1H-1-Benzazepine-1-carboxylic acid, 2,3,4,5-tetrahydro-7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-, methyl ester, (5S)-RefChem:237240Methyl (S)-7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylatestarbld0049975SCHEMBL108910BVUDZYDQGITIJZ-ZDUSSCGKSA-NDTXSID901103440methyl-(5s)-7,9-dimethyl-5-[(2-methyl-2h-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-1h-1-benzazepine-1-carboxylateevacetrapib Intermediate3methyl(S)-7,9-dimethyl-5-((2-methyl-2H-tetrazol-5-yl)amino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carboxylate
Database identifiers
- CAS
1259393-32-2- PubChem CID
- 59635336
- DTXSID
DTXSID901103440- Nikkaji
- J3.207.827C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 450
Physicochemical properties
- Boiling point
- 496.9 · 496.9±55.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 3.11 · 3.11±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
南京新瑞医药科技有限公司19850079587 · [email protected]
上海智乾生物科技有限公司[email protected]
Related reactions
2 records
Compound notes
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