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

• ChemBase ID: 258052
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(nc(oc1C)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(oc1C)c1cccs1
• InChI: InChI=1S/C9H7NO3S/c1-5-7(9(11)12)10-8(13-5)6-3-2-4-14-6/h2-4H,1H3,(H,11,12)
• InChIKey: OEGSXMHEARRXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07379263
• PubChem SID: 164313962
• PubChem CID: 20118829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21287595
• LogD (pH = 7.4): -1.3230972
• Log P: 1.96005
• Molar Refractivity: 60.7928 cm^3
• Polarizability: 19.455795 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.753451

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%