2-(4-methyl-1H-imidazol-2-yl)aniline

• ChemBase ID: 240636
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(nc(c[nH]1)C)c1c(N)cccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1ccccc1N
• InChI: InChI=1S/C10H11N3/c1-7-6-12-10(13-7)8-4-2-3-5-9(8)11/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: INKJAFQCSWOQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 2-(4-methyl-1H-imidazol-2-yl)aniline
• Synonyms: 2-(4-methyl-1H-imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD09908826
• PubChem SID: 164296546
• PubChem CID: 10797308

CALCULATED PROPERTIES

• Acid pKa: 14.002908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5320498
• LogD (pH = 7.4): 1.1614615
• Log P: 1.1819903
• Molar Refractivity: 63.4063 cm^3
• Polarizability: 20.330091 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%