1-(1H-imidazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 286142
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: c1(ncc[nH]1)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(c1ncc[nH]1)N.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-2-5(7)6-8-3-4-9-6;;/h3-5H,2,7H2,1H3,(H,8,9);2*1H
• InChIKey: OOLLMEPLEDTXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-imidazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 1-(1H-imidazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22370009
• PubChem SID: 180671673
• PubChem CID: 73994812

CALCULATED PROPERTIES

• Acid pKa: 12.548571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.510353
• LogD (pH = 7.4): -0.92594546
• Log P: 0.14499731
• Molar Refractivity: 35.8311 cm^3
• Polarizability: 14.188807 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%