N-[5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide

• ChemBase ID: 158870
• Molecular Formular: C17H14ClN3O2
• Molecular Mass: 327.76496
• Monoisotopic Mass: 327.07745438
• SMILES: c1cccc(c1C1=NCC(=O)Nc2c1cc(cc2)NC(=O)C)Cl
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)NC(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: CSSPKOOFFDJUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide
• IUPAC Traditional name: N-[5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-7-yl]acetamide
• Synonyms: N-[5-(2-Chlorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepin-7-yl]acetamide; 7-Acetamidoclonazepam; 7-Acetaminoclonazepam; Chloroacetylaminazepam; 7-Acetamido Clonazepam

Database IDs

• CAS Number: 41993-30-0
• PubChem SID: 162253005
• PubChem CID: 162054

CALCULATED PROPERTIES

• Acid pKa: 12.389578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.449283
• LogD (pH = 7.4): 2.449721
• Log P: 2.4497309
• Molar Refractivity: 91.559 cm^3
• Polarizability: 33.389893 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >300°C

Safety Information

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

DETAILS

Toronto Research Chemicals - A150250

Clonazepam (C587080) metabolite.

REFERENCES

• Huang, W., et al.: J. Anal. Toxicol., 19, 333 (1995)
• Rittner, M., et al.: J. Anal. Toxicol., 25, 115 (1995)