3-(methoxycarbonyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 247597
• Molecular Formular: C6H5NO5
• Molecular Mass: 171.1076
• Monoisotopic Mass: 171.01677227
• SMILES: c1(cc(no1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1cc(on1)C(=O)O
• InChI: InChI=1S/C6H5NO5/c1-11-6(10)3-2-4(5(8)9)12-7-3/h2H,1H3,(H,8,9)
• InChIKey: SHFORSIVIRQTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD20654390
• PubChem SID: 164303507
• PubChem CID: 71695313

CALCULATED PROPERTIES

• Acid pKa: 2.9035368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4449306
• LogD (pH = 7.4): -3.38028
• Log P: 0.10470254
• Molar Refractivity: 36.287 cm^3
• Polarizability: 13.437699 Å^3
• Polar Surface Area: 89.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.408

Product Information

• Purity: 95%