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

• ChemBase ID: 18661
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1(cnc2c1cccc2)CC(O)CN
• Canonical SMILES: NCC(Cn1cnc2c1cccc2)O
• InChI: InChI=1S/C10H13N3O/c11-5-8(14)6-13-7-12-9-3-1-2-4-10(9)13/h1-4,7-8,14H,5-6,11H2
• InChIKey: AOSFMYBATFLTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(1H-1,3-benzodiazol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(1,3-benzodiazol-1-yl)propan-2-ol
• Synonyms: 1-Amino-3-benzoimidazol-1-yl-propan-2-ol

Database IDs

• CAS Number: 109540-56-9
• MDL Number: MFCD08144110
• PubChem SID: 160981968
• PubChem CID: 6484559

CALCULATED PROPERTIES

• Acid pKa: 14.433999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2453046
• LogD (pH = 7.4): -2.1724367
• Log P: 0.055861313
• Molar Refractivity: 53.7775 cm^3
• Polarizability: 22.245728 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false