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

• ChemBase ID: 242205
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(c(c2sccc2)onc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1cccs1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)5-4-9-12-7(5)6-2-1-3-13-6/h1-4H,(H,10,11)
• InChIKey: ASSDHSCKHFBLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09756465
• PubChem SID: 164298115
• PubChem CID: 22309076

CALCULATED PROPERTIES

• Acid pKa: 4.1083384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.066048265
• LogD (pH = 7.4): -1.7539363
• Log P: 1.3397486
• Molar Refractivity: 46.6598 cm^3
• Polarizability: 18.343271 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%