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

• ChemBase ID: 308518
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1c(n(c2c1cc(cc2)N)C)C(O)C
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C(O)C
• InChI: InChI=1S/C10H13N3O/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2/h3-6,14H,11H2,1-2H3
• InChIKey: PTLXUUYCWGCBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799260-16-5
• MDL Number: MFCD05237182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09007272
• LogD (pH = 7.4): 0.50964206
• Log P: 0.52883506
• Molar Refractivity: 55.2024 cm^3
• Polarizability: 21.840223 Å^3
• Polar Surface Area: 64.07 Å^2