7-chloro-5-(2-fluorophenyl)-N-methyl(2-13C)-3H-1,4-benzodiazepin-2-amine

• ChemBase ID: 164246
• Molecular Formular: C16H13ClFN3
• Molecular Mass: 302.73857804
• Monoisotopic Mass: 302.08155817
• SMILES: c12ccc(cc1C(=NC[13C](=N2)NC)c1ccccc1F)Cl
• Canonical SMILES: CN[13C]1=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)/i15+1
• InChIKey: HXBIKXSRZGPORM-XPOOIHDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-N-methyl(2-^1^3C)-3H-1,4-benzodiazepin-2-amine
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-N-methyl(2-^1^3C)-3H-1,4-benzodiazepin-2-amine
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-N-methyl-3H-1,4-benzodiazepin-2-amine-13C1; 7-Chloro-5-(2-fluorophenyl)-2-methylamino-3H-1,4-benzodiazepine-13C1

Database IDs

• PubChem SID: 162258381
• PubChem CID: 45038639

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 - C366397

A labelled Diazepine derivative.