2-[2-(4-aminophenyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 257784
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(nc2c(n1CCO)cccc2)c1ccc(N)cc1
• Canonical SMILES: OCCn1c(nc2c1cccc2)c1ccc(cc1)N
• InChI: InChI=1S/C15H15N3O/c16-12-7-5-11(6-8-12)15-17-13-3-1-2-4-14(13)18(15)9-10-19/h1-8,19H,9-10,16H2
• InChIKey: BPEIWQIIAZBCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-aminophenyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(4-aminophenyl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-[2-(4-aminophenyl)-1H-benzimidazol-1-yl]ethanol

Database IDs

• MDL Number: MFCD02271235
• PubChem SID: 164313694
• PubChem CID: 3535255

CALCULATED PROPERTIES

• Acid pKa: 15.453003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8347872
• LogD (pH = 7.4): 1.9865938
• Log P: 1.9889224
• Molar Refractivity: 85.9595 cm^3
• Polarizability: 30.320795 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%