methyl 2-amino-1,3-oxazole-4-carboxylate

• ChemBase ID: 63904
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(nc(oc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)N
• InChI: InChI=1S/C5H6N2O3/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3,(H2,6,7)
• InChIKey: KVJXBXVLOSDXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 2-aminooxazole-4-carboxylate

Database IDs

• CAS Number: 1000576-38-4
• MDL Number: MFCD09870069
• PubChem SID: 162029643
• PubChem CID: 26599250

CALCULATED PROPERTIES

• Acid pKa: 13.672004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15978721
• LogD (pH = 7.4): 0.15978831
• Log P: -0.040211458
• Molar Refractivity: 32.5944 cm^3
• Polarizability: 12.065162 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%