methyl 3-oxo-2,3-dihydro-1,2-oxazole-5-carboxylate

• ChemBase ID: 236549
• Molecular Formular: C5H5NO4
• Molecular Mass: 143.0975
• Monoisotopic Mass: 143.02185765
• SMILES: c1(cc(=O)[nH]o1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)[nH]o1
• InChI: InChI=1S/C5H5NO4/c1-9-5(8)3-2-4(7)6-10-3/h2H,1H3,(H,6,7)
• InChIKey: BBFWUUBQSXVHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2,3-dihydro-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 3-oxo-2H-1,2-oxazole-5-carboxylate
• Synonyms: methyl 3-oxo-2,3-dihydro-1,2-oxazole-5-carboxylate; Methyl 3-hydroxyisoxazole-5-carboxylate

Database IDs

• CAS Number: 10068-07-2
• MDL Number: MFCD00062870
• PubChem SID: 164292459
• PubChem CID: 2724585

CALCULATED PROPERTIES

• Acid pKa: 4.521236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0552188
• LogD (pH = 7.4): -1.2909095
• Log P: -0.35239697
• Molar Refractivity: 31.1513 cm^3
• Polarizability: 11.852803 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%; 95+%