3-(1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 76709
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c([nH]c2c1cccc2)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;;/h1-2,4-5H,3,6-7,11H2,(H,12,13);2*1H
• InChIKey: FKTASQBFLHXILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 3-(1H-Benzimidazol-2-yl)propylamine dihydrochloride; 2-(3-Aminopropyl)-1H-benzimidazole dihydrochloride; 3-(1H-benzimidazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• CAS Number: 42784-26-9
• MDL Number: MFCD04971648
• PubChem SID: 162041613
• PubChem CID: 16298394

CALCULATED PROPERTIES

• Acid pKa: 12.544468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7157614
• LogD (pH = 7.4): -1.5347075
• Log P: 0.9841128
• Molar Refractivity: 52.2233 cm^3
• Polarizability: 21.672705 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.005

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Salt Data: 2HCl