2-oxo-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 113739
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: C(=O)(C(=O)O)Cc1sccc1
• Canonical SMILES: OC(=O)C(=O)Cc1cccs1
• InChI: InChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
• InChIKey: DFEKJNVSDUKUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 2-oxo-3-(thiophen-2-yl)propanoic acid
• Synonyms: 2-oxo-3-thien-2-ylpropanoic acid; 2-oxo-3-(2-thienyl)propanoic acid

Database IDs

• CAS Number: 15504-41-3
• MDL Number: MFCD04971657
• PubChem SID: 162099261
• PubChem CID: 2049780

CALCULATED PROPERTIES

• Acid pKa: 2.893768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7453164
• LogD (pH = 7.4): -1.672836
• Log P: 1.8130951
• Molar Refractivity: 39.6015 cm^3
• Polarizability: 15.21379 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Partition Coefficient: 0.4
• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%; 95+%