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

• ChemBase ID: 16747
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c12c(cc(cc2)N)ncn1CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)N
• InChI: InChI=1S/C9H11N3O/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2
• InChIKey: QVMFSBBGSVJINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58687-45-9
• MDL Number: MFCD06010309
• PubChem SID: 160980054
• PubChem CID: 1083172

CALCULATED PROPERTIES

• Acid pKa: 15.456704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9066633
• LogD (pH = 7.4): -0.18911773
• Log P: -0.035847902
• Molar Refractivity: 50.8579 cm^3
• Polarizability: 19.998686 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false