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

• ChemBase ID: 240891
• Molecular Formular: C8H4ClNO3S
• Molecular Mass: 229.64026
• Monoisotopic Mass: 228.96004167
• SMILES: c1(c(c2sc(cc2)Cl)onc1)C(=O)O
• Canonical SMILES: Clc1ccc(s1)c1oncc1C(=O)O
• InChI: InChI=1S/C8H4ClNO3S/c9-6-2-1-5(14-6)7-4(8(11)12)3-10-13-7/h1-3H,(H,11,12)
• InChIKey: ZSTCCJSOOXRQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21888796
• PubChem SID: 164296801
• PubChem CID: 71695554

CALCULATED PROPERTIES

• Acid pKa: 4.10788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7035558
• LogD (pH = 7.4): -0.9841854
• Log P: 2.1097894
• Molar Refractivity: 50.6245 cm^3
• Polarizability: 20.347435 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%