2-hydroxy-1H-imidazole-4-carboxylic acid

• ChemBase ID: 18612
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(nc([nH]c1)O)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(n1)O
• InChI: InChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)
• InChIKey: XJSWLMGZMRUNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-1H-imidazole-4-carboxylic acid
• Synonyms: 2-Hydroxy-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 39828-47-2
• MDL Number: MFCD02323264
• PubChem SID: 160981919
• PubChem CID: 1399872

CALCULATED PROPERTIES

• Acid pKa: 3.342187
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0231652
• LogD (pH = 7.4): -3.171076
• Log P: -0.0192213
• Molar Refractivity: 27.3512 cm^3
• Polarizability: 10.318328 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%