(1-ethyl-1H-imidazol-5-yl)methanamine dihydrochloride

• ChemBase ID: 143710
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: CCn1cncc1CN.Cl.Cl
• Canonical SMILES: NCc1cncn1CC.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-2-9-5-8-4-6(9)3-7;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: JQXXUBCHSZSDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-imidazol-5-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3-ethylimidazol-4-yl)methanamine dihydrochloride
• Synonyms: 1-(1-Ethyl-1H-imidazol-5-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD09864332
• PubChem SID: 162237927
• PubChem CID: 53398801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4773397
• LogD (pH = 7.4): -1.8360146
• Log P: -0.5189706
• Molar Refractivity: 37.009 cm^3
• Polarizability: 14.106598 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H13Cl2N3

DETAILS

Sigma Aldrich - CBR00645

Other Notes
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Legal Information
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