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

• ChemBase ID: 285573
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(oc(nc1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(o1)c1cccs1
• InChI: InChI=1S/C8H5NO3S/c10-8(11)5-4-9-7(12-5)6-2-1-3-13-6/h1-4H,(H,10,11)
• InChIKey: CCYJSBIENSYLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20621141
• PubChem SID: 180671104
• PubChem CID: 13611612

CALCULATED PROPERTIES

• Acid pKa: 2.9942987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.173153
• LogD (pH = 7.4): -2.1806283
• Log P: 1.2946395
• Molar Refractivity: 55.8926 cm^3
• Polarizability: 17.709309 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%