4-formyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 292855
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: OC(=O)c1c(C=O)nc[nH]1
• Canonical SMILES: O=Cc1nc[nH]c1C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-1-3-4(5(9)10)7-2-6-3/h1-2H,(H,6,7)(H,9,10)
• InChIKey: SSPYBJYEUFNDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-formyl-3H-imidazole-4-carboxylic acid
• Synonyms: 4-Formyl-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 1321600-00-3
• PubChem SID: 180678386
• PubChem CID: 21691055

CALCULATED PROPERTIES

• Acid pKa: 4.469252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3345689
• LogD (pH = 7.4): -2.9172776
• Log P: -0.4181629
• Molar Refractivity: 32.3453 cm^3
• Polarizability: 11.583762 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%