methyl 2-amino-1,3-oxazole-5-carboxylate

• ChemBase ID: 64295
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(oc(nc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(o1)N
• InChI: InChI=1S/C5H6N2O3/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
• InChIKey: VQBWVCIAVLMOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-1,3-oxazole-5-carboxylate
• Synonyms: 2-Amino-5-(methoxycarbonyl)-1,3-oxazole; Methyl 2-amino-1,3-oxazole-5-carboxylate; Methyl 2-aminooxazole-5-carboxylate

Database IDs

• CAS Number: 934236-40-5
• MDL Number: MFCD09265526
• PubChem SID: 162030034
• PubChem CID: 26370180

CALCULATED PROPERTIES

• Acid pKa: 13.2492895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30606627
• LogD (pH = 7.4): -0.3060613
• Log P: -0.30606067
• Molar Refractivity: 32.8439 cm^3
• Polarizability: 12.064893 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%