7-chloro-1-(13C,2H3)methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 166845
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 285.73287484
• Monoisotopic Mass: 285.07499556
• SMILES: N1(C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1)[13CH3]
• Canonical SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2[13CH3])c1ccccc1
• InChI: InChI=1S/C16H13ClN2O/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,10H2,1H3/i1+1
• InChIKey: AAOVKJBEBIDNHE-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-(^1^3C,^2H₃)methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-1-(^1^3C,^2H₃)methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-1,3-dihydro-1-(methyl-13C,d3)-5-phenyl-2H-1,4-benzodiazepin-2-one; 1-(Methyl-13C,d3)-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Alboral-13C,d3; Aliseum-13C,d3; Alupram-13C,d3; Apaurin-13C,d3; Diacepan-13C,d3; Diaceplex-13C,d3; Dialag-13C,d3; Novazam-13C,d3; Valium-13C,d3; Diazepam-13C,d3

Database IDs

• PubChem SID: 162260978
• PubChem CID: 71315904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0749424
• LogD (pH = 7.4): 3.0760722
• Log P: 3.0760865
• Molar Refractivity: 79.8119 cm^3
• Polarizability: 30.318668 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF
• Apperance: Yellow Solid
• Melting Point: 60-63°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D416857

Labelled Diazepam, an anxiolytic; muscle relaxant (skeletal); anticonvulsant.Diazepam is a Controlled substance (depressant).

REFERENCES

• MacDonald, A., et al.: Anal. Profiles Drug Subs., 1, 79 (1972)
• Mandelli, M., et al.: Clin. Pharmacokinet., 3, 72 (1972)
• Bertilsson, L., et al.: Pharmacol. Ther., 45, 85 (1972)
• Murray, J.B., et al.: J. Psychol., 124, 655 (1972)
• Pellock, J.M., et al.: D