ethyl(1H-imidazol-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 55644
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1c([nH]cc1)CNCC.Cl.Cl
• Canonical SMILES: CCNCc1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-2-7-5-6-8-3-4-9-6;;/h3-4,7H,2,5H2,1H3,(H,8,9);2*1H
• InChIKey: YVCVXAVMFVKOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(1H-imidazol-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: ethyl(1H-imidazol-2-ylmethyl)amine dihydrochloride
• Synonyms: N-(1H-Imidazol-2-ylmethyl)ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD09908707
• PubChem SID: 162060407
• PubChem CID: 56773673

CALCULATED PROPERTIES

• Acid pKa: 12.623596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.486872
• LogD (pH = 7.4): -0.8683671
• Log P: -0.15690097
• Molar Refractivity: 36.3364 cm^3
• Polarizability: 14.189053 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false