5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-carboxylic acid

• ChemBase ID: 39588
• Molecular Formular: C11H8O5S
• Molecular Mass: 252.24322
• Monoisotopic Mass: 252.00924436
• SMILES: c1(c2oc(cc2)C(=O)O)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H8O5S/c1-15-11(14)9-6(4-5-17-9)7-2-3-8(16-7)10(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: YENXSQRGGUCQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-carboxylic acid
• Synonyms: 5-[2-(Methoxycarbonyl)-3-thienyl]-2-furoic acid

Database IDs

• MDL Number: MFCD00139388
• PubChem SID: 161002895
• PubChem CID: 2764715

CALCULATED PROPERTIES

• Acid pKa: 3.127254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17065792
• LogD (pH = 7.4): -1.2827272
• Log P: 2.1746602
• Molar Refractivity: 59.634 cm^3
• Polarizability: 23.685707 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%