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

• ChemBase ID: 14895
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(cc(on1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1cccs1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)5-4-6(12-9-5)7-2-1-3-13-7/h1-4H,(H,10,11)
• InChIKey: OBTRHBQUXRJHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-thienyl)isoxazole-3-carboxylic acid; 5-Thiophen-2-yl-isoxazole-3-carboxylic acid; 5-thien-2-ylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 763109-71-3
• MDL Number: MFCD04113955
• PubChem SID: 160978202
• PubChem CID: 3157098

CALCULATED PROPERTIES

• Acid pKa: 3.9023085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.122128434
• LogD (pH = 7.4): -1.4867982
• Log P: 1.7255989
• Molar Refractivity: 46.2878 cm^3
• Polarizability: 18.342781 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Partition Coefficient: 1.192
• Hydrophobicity(logP): 2.332

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%