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

• ChemBase ID: 804295
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: [nH]1cnc(c1N)C(=O)O
• Canonical SMILES: Nc1c(nc[nH]1)C(=O)O
• InChI: InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)
• InChIKey: PWCLNQLPYQVWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1H-imidazole-4-carboxylic acid
• Synonyms: 5-AMINO-1H-IMIDAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 4919/4/4

CALCULATED PROPERTIES

• Acid pKa: 2.117146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4792442
• LogD (pH = 7.4): -1.7313784
• Log P: -1.4759747
• Molar Refractivity: 29.8507 cm^3
• Polarizability: 10.783652 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%