3-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-yl)phenol

• ChemBase ID: 73491
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: N1c2ccccc2NCCC1c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)C1CCNc2c(N1)cccc2
• InChI: InChI=1S/C15H16N2O/c18-12-5-3-4-11(10-12)13-8-9-16-14-6-1-2-7-15(14)17-13/h1-7,10,13,16-18H,8-9H2
• InChIKey: BXIXMZPVOUNIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-yl)phenol
• IUPAC Traditional name: 3-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-yl)phenol
• Synonyms: 3-(2,3,4,5-Tetrahydro-1H-1,4-benzodiazepin-2-yl)phenol; 2-(3-Hydroxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 904813-70-3
• MDL Number: MFCD06245403
• PubChem SID: 162038410
• PubChem CID: 2771716

CALCULATED PROPERTIES

• Acid pKa: 9.404642
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1423733
• LogD (pH = 7.4): 2.2814953
• Log P: 2.2879117
• Molar Refractivity: 75.6057 cm^3
• Polarizability: 27.609827 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant