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

• ChemBase ID: 308405
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1c([nH]c2c1cc(N)cc2)C(O)C
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C9H11N3O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,10H2,1H3,(H,11,12)
• InChIKey: LHBIQQWXXNJTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18807831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.41044676
• LogD (pH = 7.4): 0.27868357
• Log P: 0.30515897
• Molar Refractivity: 50.3057 cm^3
• Polarizability: 20.07786 Å^3
• Polar Surface Area: 74.93 Å^2