7-chloro-2-hydrazinyl-5-phenyl-3H-1,4-benzodiazepine

• ChemBase ID: 164299
• Molecular Formular: C15H13ClN4
• Molecular Mass: 284.74352
• Monoisotopic Mass: 284.08287412
• SMILES: c12c(C(=NCC(=N1)NN)c1ccccc1)cc(cc2)Cl
• Canonical SMILES: NNC1=Nc2ccc(cc2C(=NC1)c1ccccc1)Cl
• InChI: InChI=1S/C15H13ClN4/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18-9-14(19-13)20-17/h1-8H,9,17H2,(H,19,20)
• InChIKey: GWSXDWFXNVOIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-hydrazinyl-5-phenyl-3H-1,4-benzodiazepine
• IUPAC Traditional name: 7-chloro-2-hydrazinyl-5-phenyl-3H-1,4-benzodiazepine
• Synonyms: 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one Hydrazone; (7-Chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazine; 2-Hydrazino-5-phenyl-7-chloro-3H-1,4-benzodiazepine; 7-Chloro-2-hydrazino-5-phenyl-3H-1,4-benzodiazepine

Database IDs

• CAS Number: 18091-89-9
• PubChem SID: 162258434
• PubChem CID: 12390874

CALCULATED PROPERTIES

• Acid pKa: 19.769701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1516073
• LogD (pH = 7.4): 2.8356528
• Log P: 2.858059
• Molar Refractivity: 94.0855 cm^3
• Polarizability: 30.550629 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - C366530

Alprazolam intermediate.

REFERENCES

• Meguro, K., et al.: Chem. Pharm. Bull., 21, 2382 (1973)
• Hester, J., et al.: J. Med. Chem., 32, 1157 (1973)