4-[2-amino-2-(1H-1,3-benzodiazol-2-yl)ethyl]phenol

• ChemBase ID: 261147
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(nc2c([nH]1)cccc2)C(Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)CC(c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C15H15N3O/c16-12(9-10-5-7-11(19)8-6-10)15-17-13-3-1-2-4-14(13)18-15/h1-8,12,19H,9,16H2,(H,17,18)
• InChIKey: JADRDLCJAMHPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-2-(1H-1,3-benzodiazol-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-amino-2-(1H-1,3-benzodiazol-2-yl)ethyl]phenol
• Synonyms: 4-[2-amino-2-(1H-1,3-benzodiazol-2-yl)ethyl]phenol

Database IDs

• MDL Number: MFCD02128750
• PubChem SID: 164317057
• PubChem CID: 5306168

CALCULATED PROPERTIES

• Acid pKa: 10.190135
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.2545713
• LogD (pH = 7.4): 1.3837125
• Log P: 2.2629611
• Molar Refractivity: 73.8627 cm^3
• Polarizability: 30.014902 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%