2-(4-methyl-1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 804013
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: NCCc1[nH]cc(n1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCN
• InChI: InChI=1S/C6H11N3/c1-5-4-8-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)
• InChIKey: QADXALVFVOKVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88883-84-5

CALCULATED PROPERTIES

• Acid pKa: 15.02541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5699635
• LogD (pH = 7.4): -2.855595
• Log P: -0.5779064
• Molar Refractivity: 36.1041 cm^3
• Polarizability: 14.036431 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%