2-amino-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803409
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: [nH]1c(ncc1C=O)N
• Canonical SMILES: Nc1ncc([nH]1)C=O
• InChI: InChI=1S/C4H5N3O/c5-4-6-1-3(2-8)7-4/h1-2H,(H3,5,6,7)
• InChIKey: LGLCNXSABZEOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-amino-3H-imidazole-4-carbaldehyde
• Synonyms: 2-AMINO-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 10.321378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6948521
• LogD (pH = 7.4): -1.00932
• Log P: -0.6573967
• Molar Refractivity: 29.648 cm^3
• Polarizability: 10.247073 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%