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

• ChemBase ID: 16436
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c12c(nc([nH]1)NCCO)cc(cc2)C
• Canonical SMILES: OCCNc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C10H13N3O/c1-7-2-3-8-9(6-7)13-10(12-8)11-4-5-14/h2-3,6,14H,4-5H2,1H3,(H2,11,12,13)
• InChIKey: INPABJKRULYZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121477-75-6
• MDL Number: MFCD20502983; MFCD00967560
• PubChem SID: 160979743
• PubChem CID: 2053570

CALCULATED PROPERTIES

• Acid pKa: 12.684036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.067314714
• LogD (pH = 7.4): 0.9584466
• Log P: 1.2398515
• Molar Refractivity: 55.9691 cm^3
• Polarizability: 21.844488 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false