5-acetyl-2-methyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 274955
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c([nH]c(n1)C)C(=O)C)C(=O)O
• Canonical SMILES: Cc1[nH]c(c(n1)C(=O)O)C(=O)C
• InChI: InChI=1S/C7H8N2O3/c1-3(10)5-6(7(11)12)9-4(2)8-5/h1-2H3,(H,8,9)(H,11,12)
• InChIKey: DQSBLZNOAPQYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-methyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-acetyl-2-methyl-1H-imidazole-4-carboxylic acid
• Synonyms: 5-acetyl-2-methyl-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18839031
• PubChem SID: 164330865
• PubChem CID: 54593437

CALCULATED PROPERTIES

• Acid pKa: 2.2719212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9878871
• LogD (pH = 7.4): -3.5230472
• Log P: -1.459331
• Molar Refractivity: 40.618 cm^3
• Polarizability: 15.124118 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.401

Product Information

• Purity: 95%