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

• ChemBase ID: 10953
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c([nH]c2c1cccc2)CCCN.Cl
• Canonical SMILES: NCCCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C10H13N3.ClH/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);1H
• InChIKey: XIYMDCCAKRWWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine hydrochloride
• Synonyms: 3-(1H-Benzoimidazol-2-yl)propylamine hydrochloride; 3-(1H-benzo[d]imidazol-2-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08752939
• PubChem SID: 160974260
• PubChem CID: 17390027

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl