7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 113058
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: N1=C(c2c(NC(=O)C1C)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(=NC1C)c1ccccc1)Cl
• InChI: InChI=1S/C16H13ClN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
• InChIKey: SATGIBNNISQKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Database IDs

• CAS Number: 4699-82-5
• PubChem SID: 162097867
• PubChem CID: 38237

CALCULATED PROPERTIES

• Acid pKa: 12.201143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7802286
• LogD (pH = 7.4): 3.7807713
• Log P: 3.7807848
• Molar Refractivity: 81.1899 cm^3
• Polarizability: 30.318655 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%