2-chloro-1-methyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 803065
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1c(n(c(c1)C(=O)O)C)Cl
• Canonical SMILES: Cn1c(cnc1Cl)C(=O)O
• InChI: InChI=1S/C5H5ClN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10)
• InChIKey: XSMYIPIZQODQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-methylimidazole-4-carboxylic acid
• Synonyms: 2-CHLORO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 869002-61-9

CALCULATED PROPERTIES

• Acid pKa: 3.427506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6279733
• LogD (pH = 7.4): -2.8591833
• Log P: 0.26661098
• Molar Refractivity: 36.0691 cm^3
• Polarizability: 13.398348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%