methyl 4-methoxythiophene-3-carboxylate

• ChemBase ID: 82327
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: s1cc(C(=O)OC)c(c1)OC
• Canonical SMILES: COC(=O)c1cscc1OC
• InChI: InChI=1S/C7H8O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H,1-2H3
• InChIKey: LQIVVUILGDRRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxythiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-methoxythiophene-3-carboxylate
• Synonyms: Methyl 4-methoxythiophene-3-carboxylate

Database IDs

• CAS Number: 65369-22-4
• MDL Number: MFCD00067995
• PubChem SID: 162069446
• PubChem CID: 2778377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5994935
• LogD (pH = 7.4): 1.5994935
• Log P: 1.5994935
• Molar Refractivity: 41.6523 cm^3
• Polarizability: 16.019663 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%