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

• ChemBase ID: 55643
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: n1c([nH]cc1)CNC.Cl.Cl
• Canonical SMILES: CNCc1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c1-6-4-5-7-2-3-8-5;;/h2-3,6H,4H2,1H3,(H,7,8);2*1H
• InChIKey: YUEAUYQZJOGBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl)amine dihydrochloride
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl)amine dihydrochloride
• Synonyms: (1H-Imidazol-2-ylmethyl)methylamine dihydrochloride; (1H-Imidazol-2-ylmethyl)methylamine dihydrochloride

Database IDs

• CAS Number: 473927-72-9
• MDL Number: MFCD07781074
• PubChem SID: 162060406
• PubChem CID: 53398820

CALCULATED PROPERTIES

• Acid pKa: 12.623806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7718089
• LogD (pH = 7.4): -1.1610305
• Log P: -0.51370895
• Molar Refractivity: 31.5878 cm^3
• Polarizability: 12.347106 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H11Cl2N3

DETAILS

Sigma Aldrich - CBR00689

Other Notes
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Legal Information
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