methyl 3-hydroxy-5-methoxythiophene-2-carboxylate

• ChemBase ID: 41576
• Molecular Formular: C7H8O4S
• Molecular Mass: 188.20102
• Monoisotopic Mass: 188.01432974
• SMILES: c1(c(cc(s1)OC)O)C(=O)OC
• Canonical SMILES: COc1sc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C7H8O4S/c1-10-5-3-4(8)6(12-5)7(9)11-2/h3,8H,1-2H3
• InChIKey: JWVGLUKLEKSZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-methoxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-5-methoxythiophene-2-carboxylate
• Synonyms: Methyl 3-hydroxy-5-methoxy-2-thiophenecarboxylate

Database IDs

• CAS Number: 19813-55-9
• MDL Number: MFCD00232096
• PubChem SID: 162046339
• PubChem CID: 2808671

CALCULATED PROPERTIES

• Acid pKa: 8.330088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2437494
• LogD (pH = 7.4): 2.1983151
• Log P: 2.2443635
• Molar Refractivity: 42.5772 cm^3
• Polarizability: 16.714684 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 71 °C; 70-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%