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

• ChemBase ID: 30002
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: n1c2c([nH]c1CCCO)ccc(c2)N.Cl.Cl
• Canonical SMILES: OCCCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c11-7-3-4-8-9(6-7)13-10(12-8)2-1-5-14;;/h3-4,6,14H,1-2,5,11H2,(H,12,13);2*1H
• InChIKey: AKOFNIRQFRPVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: 3-(5-amino-1H-1,3-benzodiazol-2-yl)propan-1-ol dihydrochloride
• Synonyms: 3-(5-Amino-1H-benzoimidazol-2-yl)-propan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD01596242
• PubChem SID: 160993309
• PubChem CID: 17385570

CALCULATED PROPERTIES

• Acid pKa: 13.482173
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0973537
• LogD (pH = 7.4): -0.15996128
• Log P: 0.26206866
• Molar Refractivity: 55.2662 cm^3
• Polarizability: 21.843958 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false