5-ethoxy-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 253042
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: c1(nc(oc1OCC)c1sccc1)C(=O)O
• Canonical SMILES: CCOc1oc(nc1C(=O)O)c1cccs1
• InChI: InChI=1S/C10H9NO4S/c1-2-14-10-7(9(12)13)11-8(15-10)6-4-3-5-16-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: QKPNHNBCKNWOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-ethoxy-2-thien-2-yl-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691313
• PubChem SID: 164308952
• PubChem CID: 16227582

CALCULATED PROPERTIES

• Acid pKa: 4.626256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1216182
• LogD (pH = 7.4): -0.65533555
• Log P: 2.0489163
• Molar Refractivity: 66.1082 cm^3
• Polarizability: 22.090607 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.865

Product Information

• Purity: 95%