2,4,5-trimethyl-1H-imidazole

• ChemBase ID: 246210
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1c(c([nH]c1C)C)C
• Canonical SMILES: Cc1[nH]c(c(n1)C)C
• InChI: InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)
• InChIKey: PTBPTNCGZUOCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1H-imidazole
• IUPAC Traditional name: 2,4,5-trimethyl-1H-imidazole
• Synonyms: 2,4,5-trimethyl-1H-imidazole

Database IDs

• MDL Number: MFCD00128183
• PubChem SID: 164302120
• PubChem CID: 69976

CALCULATED PROPERTIES

• Acid pKa: 15.481057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1586069
• LogD (pH = 7.4): -0.18376891
• Log P: 0.30877203
• Molar Refractivity: 33.1947 cm^3
• Polarizability: 12.431669 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%