methyl 5-cyano-3,4-dihydroxythiophene-2-carboxylate

• ChemBase ID: 254337
• Molecular Formular: C7H5NO4S
• Molecular Mass: 199.1839
• Monoisotopic Mass: 198.99392865
• SMILES: c1(c(c(c(s1)C#N)O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1O)O)C#N
• InChI: InChI=1S/C7H5NO4S/c1-12-7(11)6-5(10)4(9)3(2-8)13-6/h9-10H,1H3
• InChIKey: VUBFZWRHRXLGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-3,4-dihydroxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-cyano-3,4-dihydroxythiophene-2-carboxylate
• Synonyms: methyl 5-cyano-3,4-dihydroxythiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09863844
• PubChem SID: 164310247
• PubChem CID: 54718759

CALCULATED PROPERTIES

• Acid pKa: 5.9389033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7944716
• LogD (pH = 7.4): 0.82701665
• Log P: 1.9210091
• Molar Refractivity: 44.4407 cm^3
• Polarizability: 16.715435 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%