methyl 3-hydroxy-4,5-dimethylthiophene-2-carboxylate

• ChemBase ID: 287953
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: COC(=O)c1c(O)c(C)c(C)s1
• Canonical SMILES: COC(=O)c1sc(c(c1O)C)C
• InChI: InChI=1S/C8H10O3S/c1-4-5(2)12-7(6(4)9)8(10)11-3/h9H,1-3H3
• InChIKey: UKXGHKYPVCZEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4,5-dimethylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-4,5-dimethylthiophene-2-carboxylate
• Synonyms: Methyl 3-hydroxy-4,5-dimethylthiophene-2-carboxylate

Database IDs

• CAS Number: 32822-84-7
• MDL Number: MFCD15071706
• PubChem SID: 180673484
• PubChem CID: 54691275

CALCULATED PROPERTIES

• Acid pKa: 8.535333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3949368
• LogD (pH = 7.4): 3.3658872
• Log P: 3.3953211
• Molar Refractivity: 47.0516 cm^3
• Polarizability: 17.625496 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%