2-{[3-(ethoxycarbonyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 259874
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: c1(c(SCC(=O)O)nccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1SCC(=O)O
• InChI: InChI=1S/C10H11NO4S/c1-2-15-10(14)7-4-3-5-11-9(7)16-6-8(12)13/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: QRDPYFICIVAXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(ethoxycarbonyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(ethoxycarbonyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-(ethoxycarbonyl)pyridin-2-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD09931509
• PubChem SID: 164315784
• PubChem CID: 5123121

CALCULATED PROPERTIES

• Acid pKa: 3.2980266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72536016
• LogD (pH = 7.4): -1.9310552
• Log P: 1.2634928
• Molar Refractivity: 59.9796 cm^3
• Polarizability: 23.042912 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%