3-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 54661
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(n(c(=O)[nH]c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)n1C
• InChI: InChI=1S/C5H6N2O3/c1-7-3(4(8)9)2-6-5(7)10/h2H,1H3,(H,6,10)(H,8,9)
• InChIKey: PGJUXVGLUCTBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-oxo-1H-imidazole-4-carboxylic acid
• Synonyms: 3-Methyl-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 17245-60-2
• MDL Number: MFCD14586338
• PubChem SID: 162059424
• PubChem CID: 45480052

CALCULATED PROPERTIES

• Acid pKa: 3.1710443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8210192
• LogD (pH = 7.4): -3.9670951
• Log P: -0.5165726
• Molar Refractivity: 32.5466 cm^3
• Polarizability: 12.019878 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 °C; 222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%