(1,2-dimethyl-1H-imidazol-5-yl)methanamine dihydrochloride

• ChemBase ID: 55673
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1(c(ncc1CN)C)C.Cl.Cl
• Canonical SMILES: NCc1cnc(n1C)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-5-8-4-6(3-7)9(5)2;;/h4H,3,7H2,1-2H3;2*1H
• InChIKey: VEYVLALOOKWLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-dimethyl-1H-imidazol-5-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2,3-dimethylimidazol-4-yl)methanamine dihydrochloride
• Synonyms: [(1,2-Dimethyl-1H-imidazol-5-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD18071367
• PubChem SID: 162060436
• PubChem CID: 56773693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1549506
• LogD (pH = 7.4): -2.157368
• Log P: -0.75271386
• Molar Refractivity: 36.7011 cm^3
• Polarizability: 14.02921 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false