methyl 3-hydroxy-5-methylthiophene-2-carboxylate

• ChemBase ID: 69083
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(c(cc(s1)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1O)C
• InChI: InChI=1S/C7H8O3S/c1-4-3-5(8)6(11-4)7(9)10-2/h3,8H,1-2H3
• InChIKey: PLTCMJBEOCSRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-5-methylthiophene-2-carboxylate
• Synonyms: Methyl 3-hydroxy-5-methyl-2-thiophenecarboxylate; methyl 3-hydroxy-5-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 5556-22-9
• MDL Number: MFCD01859968
• PubChem SID: 162034812
• PubChem CID: 587860

CALCULATED PROPERTIES

• Acid pKa: 8.635237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8815942
• LogD (pH = 7.4): 2.858324
• Log P: 2.8818996
• Molar Refractivity: 42.0104 cm^3
• Polarizability: 15.884129 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Partition Coefficient: 1.461
• Hydrophobicity(logP): 2.577

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%