4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 73421
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: N1=C(c2ccccc2)CCNc2ccccc12
• Canonical SMILES: c1ccc(cc1)C1=Nc2ccccc2NCC1
• InChI: InChI=1S/C15H14N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,16H,10-11H2
• InChIKey: UWSMNBPALLFTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-phenyl-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 2,3-Dihydro-4-phenyl-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 20927-57-5
• MDL Number: MFCD06245350
• PubChem SID: 162038341
• PubChem CID: 2771646

CALCULATED PROPERTIES

• Acid pKa: 10.767415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1028967
• LogD (pH = 7.4): 3.103749
• Log P: 3.1037717
• Molar Refractivity: 73.5405 cm^3
• Polarizability: 26.600542 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant