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

• ChemBase ID: 143802
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: CNCc1nccn1C.Cl.Cl
• Canonical SMILES: CNCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-7-5-6-8-3-4-9(6)2;;/h3-4,7H,5H2,1-2H3;2*1H
• InChIKey: CUAWRRJUNWHOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324813
• PubChem SID: 162238019
• PubChem CID: 16333290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5856204
• LogD (pH = 7.4): -0.943126
• Log P: -0.29003286
• Molar Refractivity: 36.4845 cm^3
• Polarizability: 14.107642 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.645

Product Information

• Purity: 95%
• Salt Data: 2HCl
• Empirical Formula (Hill Notation): C6H13Cl2N3

DETAILS

Sigma Aldrich - CBR00690

Other Notes
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