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

• ChemBase ID: 164258
• Molecular Formular: C15H12Cl2N4
• Molecular Mass: 319.18858
• Monoisotopic Mass: 318.04390176
• SMILES: C1(=NC/C(=N\N)/Nc2c1cc(cc2)Cl)c1c(cccc1)Cl
• Canonical SMILES: N/N=C/1\CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl
• InChI: InChI=1S/C15H12Cl2N4/c16-9-5-6-13-11(7-9)15(19-8-14(20-13)21-18)10-3-1-2-4-12(10)17/h1-7H,8,18H2,(H,20,21)
• InChIKey: VTGZNHLCFHSBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-chloro-5-(2-chlorophenyl)-2-hydrazinylidene-2,3-dihydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: (2E)-7-chloro-5-(2-chlorophenyl)-2-hydrazinylidene-1,3-dihydro-1,4-benzodiazepine
• Synonyms: 7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one Hydrazone (9CI); 7-Chloro-5-(o-chlorophenyl)-2-hydrazino-3H-1,4-benzodiazepine; 7-Chloro-5-(2-chlorophenyl)-2-hydrazinyl-3H-1,4-benzodiazepine

Database IDs

• CAS Number: 40070-48-2
• PubChem SID: 162258393
• PubChem CID: 12390875

CALCULATED PROPERTIES

• Acid pKa: 11.109956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9383038
• LogD (pH = 7.4): 3.3592248
• Log P: 3.532251
• Molar Refractivity: 88.042 cm^3
• Polarizability: 32.45085 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - C365640

An intermediate in the synthesis of a Triazolam metabolite.