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

• ChemBase ID: 257693
• Molecular Formular: C8H4ClNO3S
• Molecular Mass: 229.64026
• Monoisotopic Mass: 228.96004167
• SMILES: c1(cc(c2sc(cc2)Cl)on1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(on1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H4ClNO3S/c9-7-2-1-6(14-7)5-3-4(8(11)12)10-13-5/h1-3H,(H,11,12)
• InChIKey: JMQBVJRNJFBDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377118
• PubChem SID: 164313603
• PubChem CID: 16786068

CALCULATED PROPERTIES

• Acid pKa: 3.9022346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89209783
• LogD (pH = 7.4): -0.71679586
• Log P: 2.4956396
• Molar Refractivity: 50.2525 cm^3
• Polarizability: 20.34628 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.067

Product Information

• Purity: 95%