7-chloro-5-(2-fluorophenyl)-N-methyl-3H-1,4-benzodiazepin-2-amine

• ChemBase ID: 164245
• Molecular Formular: C16H13ClFN3
• Molecular Mass: 301.7459232
• Monoisotopic Mass: 301.07820333
• SMILES: c12ccc(cc1C(=NCC(=N2)NC)c1ccccc1F)Cl
• Canonical SMILES: CNC1=Nc2ccc(cc2C(=NC1)c1ccccc1F)Cl
• InChI: InChI=1S/C16H13ClFN3/c1-19-15-9-20-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)21-15/h2-8H,9H2,1H3,(H,19,21)
• InChIKey: HXBIKXSRZGPORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-N-methyl-3H-1,4-benzodiazepin-2-amine
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-N-methyl-3H-1,4-benzodiazepin-2-amine
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-N-methyl-3H-1,4-benzodiazepin-2-amine; 7-Chloro-5-(2-fluorophenyl)-2-methylamino-3H-1,4-benzodiazepine

Database IDs

• CAS Number: 59467-61-7
• PubChem SID: 162258380
• PubChem CID: 15563242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.36025
• LogD (pH = 7.4): 3.4268918
• Log P: 3.5100126
• Molar Refractivity: 84.0996 cm^3
• Polarizability: 30.63639 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C366395

A Diazepine derivative.