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

• ChemBase ID: 73422
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1c2ccccc2NCCC1c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCNc2c(N1)cccc2
• InChI: InChI=1S/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2
• InChIKey: HGJZFDLYTIVNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 394655-11-9
• MDL Number: MFCD06245351
• PubChem SID: 162038342
• PubChem CID: 2771647

CALCULATED PROPERTIES

• Acid pKa: 19.712677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.445928
• LogD (pH = 7.4): 2.5893037
• Log P: 2.5914772
• Molar Refractivity: 73.6248 cm^3
• Polarizability: 27.042406 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant