2-{[3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 243599
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: c1(cc(c(nc1C)SCC(=O)O)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C)SCC(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-3-18-12(17)9-4-8(5-13)11(14-7(9)2)19-6-10(15)16/h4H,3,6H2,1-2H3,(H,15,16)
• InChIKey: UBWJFQUARLXQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-5-(ethoxycarbonyl)-6-methylpyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06378263
• PubChem SID: 164299509
• PubChem CID: 2526114

CALCULATED PROPERTIES

• Acid pKa: 1.4566246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9219612
• LogD (pH = 7.4): -2.0351667
• Log P: 1.4926487
• Molar Refractivity: 70.2927 cm^3
• Polarizability: 26.659782 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%