7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

• ChemBase ID: 164197
• Molecular Formular: C15H10Cl2N2S
• Molecular Mass: 321.2243
• Monoisotopic Mass: 319.99417469
• SMILES: N1c2c(C(=NCC1=S)c1ccccc1Cl)cc(cc2)Cl
• Canonical SMILES: S=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
• InChI: InChI=1S/C15H10Cl2N2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
• InChIKey: KFUPVMCNARYHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
• IUPAC Traditional name: 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
• Synonyms: 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-thione; 7-Chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepin-2-thione; 7-Chloro-1,3-dihydro-3-methyl-5-(O-chlorophenyl)-2H-1,4-benzodiazepine-2-thione

Database IDs

• CAS Number: 2894-71-5
• PubChem SID: 162258332
• PubChem CID: 826703

CALCULATED PROPERTIES

• Acid pKa: 8.202805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7025914
• LogD (pH = 7.4): 4.645787
• Log P: 4.7059345
• Molar Refractivity: 89.4917 cm^3
• Polarizability: 33.721107 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,; n-Butanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C365285

An intermediate in the synthesis of the metabolite of Triazolam.Controlled Substance.