4-methoxythiophene-2-carboxylic acid

• ChemBase ID: 285797
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: c1(cc(cs1)OC)C(=O)O
• Canonical SMILES: COc1csc(c1)C(=O)O
• InChI: InChI=1S/C6H6O3S/c1-9-4-2-5(6(7)8)10-3-4/h2-3H,1H3,(H,7,8)
• InChIKey: RZKNUGQFDJQRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methoxythiophene-2-carboxylic acid
• Synonyms: 4-methoxythiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08695893
• PubChem SID: 180671328
• PubChem CID: 12646619

CALCULATED PROPERTIES

• Acid pKa: 3.3065598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79058933
• LogD (pH = 7.4): -2.0386643
• Log P: 1.3860388
• Molar Refractivity: 36.6673 cm^3
• Polarizability: 13.976023 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%