(5-amino-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 306724
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1c([nH]c2c1cc(N)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C8H9N3O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4,9H2,(H,10,11)
• InChIKey: AVKZEQGMZMYWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-amino-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-amino-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 294656-36-3
• MDL Number: MFCD20502476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0252848
• LogD (pH = 7.4): -0.2944071
• Log P: -0.26360527
• Molar Refractivity: 45.8118 cm^3
• Polarizability: 18.23395 Å^3
• Polar Surface Area: 74.93 Å^2