5-(methoxycarbonyl)thiophene-2-carboxylic acid

• ChemBase ID: 11210
• Molecular Formular: C7H6O4S
• Molecular Mass: 186.18514
• Monoisotopic Mass: 185.99867967
• SMILES: s1c(ccc1C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H6O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: HYHZGBOWRWIEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)thiophene-2-carboxylic acid
• Synonyms: Thiophene-2,5-dicarboxylic acid monomethyl ester; 5-(methoxycarbonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 50340-79-9
• MDL Number: MFCD01203161
• PubChem SID: 160974517
• PubChem CID: 818352

CALCULATED PROPERTIES

• Acid pKa: 3.273672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5281838
• LogD (pH = 7.4): -1.7519187
• Log P: 1.6796265
• Molar Refractivity: 42.0135 cm^3
• Polarizability: 15.974141 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%