methyl 5-amino-1H-imidazole-4-carboxylate

• ChemBase ID: 814609
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: [nH]1cnc(c1N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc[nH]c1N
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)
• InChIKey: DESDXDWZSJRLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-1H-imidazole-4-carboxylate
• Synonyms: methyl 5-amino-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 4919-00-0

CALCULATED PROPERTIES

• Acid pKa: 10.199287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4015032
• LogD (pH = 7.4): -0.05397518
• Log P: -0.04553186
• Molar Refractivity: 34.6198 cm^3
• Polarizability: 12.821111 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%