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

• ChemBase ID: 24095
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: c12n(cnc1cccc2)CC(CN)O.Cl
• Canonical SMILES: NCC(Cn1cnc2c1cccc2)O.Cl
• InChI: InChI=1S/C10H13N3O.ClH/c11-5-8(14)6-13-7-12-9-3-1-2-4-10(9)13;/h1-4,7-8,14H,5-6,11H2;1H
• InChIKey: RFGPFLOTEWDDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997642
• PubChem SID: 160987402
• PubChem CID: 46735972

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