methyl 2-amino-1H-imidazole-4-carboxylate

• ChemBase ID: 61907
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(nc([nH]c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(n1)N
• InChI: InChI=1S/C5H7N3O2/c1-10-4(9)3-2-7-5(6)8-3/h2H,1H3,(H3,6,7,8)
• InChIKey: NDTWFWAWLBGFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-1H-imidazole-4-carboxylate
• Synonyms: Methyl 2-amino-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD20921574
• PubChem SID: 162027646
• PubChem CID: 588062

CALCULATED PROPERTIES

• Acid pKa: 10.268557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.060192
• LogD (pH = 7.4): -0.15574974
• Log P: -0.10057287
• Molar Refractivity: 34.8398 cm^3
• Polarizability: 12.819611 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 183 °C; 180-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%