2,5-diethyl 3-hydroxythiophene-2,5-dicarboxylate

• ChemBase ID: 241790
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: c1(sc(cc1O)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(c(s1)C(=O)OCC)O
• InChI: InChI=1S/C10H12O5S/c1-3-14-9(12)7-5-6(11)8(16-7)10(13)15-4-2/h5,11H,3-4H2,1-2H3
• InChIKey: BUIQVHHDUSDGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 3-hydroxythiophene-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 3-hydroxythiophene-2,5-dicarboxylate
• Synonyms: diethyl 3-hydroxythiophene-2,5-dicarboxylate

Database IDs

• CAS Number: 99187-10-7
• MDL Number: MFCD06366754
• PubChem SID: 164297700
• PubChem CID: 4961622

CALCULATED PROPERTIES

• Acid pKa: 8.139511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.084622
• LogD (pH = 7.4): 3.0164938
• Log P: 3.085571
• Molar Refractivity: 58.2607 cm^3
• Polarizability: 22.318647 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%