7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro(2,3-13C2,4-15N)-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 172390
• Molecular Formular: C15H10Cl2N2O2
• Molecular Mass: 324.13681857
• Monoisotopic Mass: 323.0156775
• SMILES: c1cc(cc2c1N[13C](=O)[13CH]([15N]=C2c1ccccc1Cl)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=[15N][13CH]([13C](=O)N2)O)c1ccccc1Cl
• InChI: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)/i14+1,15+1,19+1
• InChIKey: DIWRORZWFLOCLC-XPGGNPKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro(2,3-^1^3C₂,4-^1^5N)-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro(2,3-^1^3C₂,4-^1^5N)-1,4-benzodiazepin-2-one
• Synonyms: 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one; Ativan; Emotival; Lorax; Lorsilan; Tavor; Wypax; Wy-4036; Lorazepam-13C2,15N

Database IDs

• CAS Number: 907200-04-8
• PubChem SID: 164228300
• PubChem CID: 11609501

CALCULATED PROPERTIES

• Polarizability: 31.031853 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.606301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.527322
• LogD (pH = 7.4): 3.527058
• Log P: 3.5273254
• Molar Refractivity: 82.6992 cm^3

DETAILS

Toronto Research Chemicals - L469852

An anxiolytic, and anticonvulsant.Controlled substance (depressant).

REFERENCES

• Rutgers, G., et al.: Anal. Profiles Drug Subs., 9, 397 (1980)
• Korkmaz, S., et al.: Eur. Neuropsychopharmacol., 8, 175 (1980)
• D’Onofrio, G., et al.: N. Engl. J. Med., 340, 915 (1980)