(4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 236724
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1c(c([nH]c1CN)C)C.Cl.Cl
• Canonical SMILES: NCc1[nH]c(c(n1)C)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-4-5(2)9-6(3-7)8-4;;/h3,7H2,1-2H3,(H,8,9);2*1H
• InChIKey: YITNRSCSKDBNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride
• Synonyms: (4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD08704476
• PubChem SID: 164292634
• PubChem CID: 67007045

CALCULATED PROPERTIES

• Acid pKa: 14.296266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1738448
• LogD (pH = 7.4): -1.4573386
• Log P: -0.6153578
• Molar Refractivity: 36.5544 cm^3
• Polarizability: 14.03423 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.589

Product Information

• Purity: 95%