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

• ChemBase ID: 798522
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: [nH]1c(nc(c1)N)C(=O)O
• Canonical SMILES: Nc1c[nH]c(n1)C(=O)O
• InChI: InChI=1S/C4H5N3O2/c5-2-1-6-3(7-2)4(8)9/h1H,5H2,(H,6,7)(H,8,9)
• InChIKey: RFOFSMYXSBHWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 4-amino-1H-imidazole-2-carboxylic acid
• Synonyms: 4-amino-1h-imidazole-2-carboxylic acid

Database IDs

• CAS Number: 155815-92-2

CALCULATED PROPERTIES

• Acid pKa: 2.6945806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9214914
• LogD (pH = 7.4): -3.5121365
• Log P: -1.1731421
• Molar Refractivity: 30.7601 cm^3
• Polarizability: 10.786413 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%