7-amino-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 160328
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1ccccc1C1=NCC(=O)N(c2c1cc(cc2)N)C
• Canonical SMILES: Nc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
• InChI: InChI=1S/C16H15N3O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10,17H2,1H3
• InChIKey: OALPQSAJOMDTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Amino-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one; Ro 05-3418; Ro 05-4318; 7-Amino Nimetazepam

Database IDs

• CAS Number: 4959-16-4
• PubChem SID: 162254463
• PubChem CID: 23275339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6338999
• LogD (pH = 7.4): 1.6429988
• Log P: 1.6431159
• Molar Refractivity: 79.7075 cm^3
• Polarizability: 29.60021 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 227-22-9°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - A618300

A metabolite of Nimetazepam. Controlled substance.

REFERENCES

• Nishikawa, M., et al.: Forensic Sci. Int., 66, 149 (1994)
• Katagi, M., et al.: J. Anal. Toxicol., 24, 354 (1994)