methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine dihydrochloride

• ChemBase ID: 143841
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: Cc1c[nH]c(n1)CNC.Cl.Cl
• Canonical SMILES: CNCc1[nH]cc(n1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-5-3-8-6(9-5)4-7-2;;/h3,7H,4H2,1-2H3,(H,8,9);2*1H
• InChIKey: PNEAAPUPUDIJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(4-methyl-1H-imidazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD07781075
• PubChem SID: 162238058
• PubChem CID: 53398821

CALCULATED PROPERTIES

• Acid pKa: 14.015875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7703137
• LogD (pH = 7.4): -1.0612993
• Log P: -0.38233876
• Molar Refractivity: 36.1793 cm^3
• Polarizability: 14.112558 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H13Cl2N3

DETAILS

Sigma Aldrich - CBR00691

Other Notes
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