1-(2-methyl-1H-imidazol-5-yl)ethan-1-amine

• ChemBase ID: 803476
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: C(C)(N)c1[nH]c(nc1)C
• Canonical SMILES: CC(c1cnc([nH]1)C)N
• InChI: InChI=1S/C6H11N3/c1-4(7)6-3-8-5(2)9-6/h3-4H,7H2,1-2H3,(H,8,9)
• InChIKey: ZCOABXVEBLTMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-imidazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methyl-3H-imidazol-4-yl)ethanamine
• Synonyms: 1-(2-METHYL-1H-IMIDAZOL-5-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 13.092035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1239886
• LogD (pH = 7.4): -2.2120764
• Log P: -0.5598149
• Molar Refractivity: 36.2232 cm^3
• Polarizability: 14.110012 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%