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

• ChemBase ID: 245043
• Molecular Formular: C11H11N3O4S
• Molecular Mass: 281.28774
• Monoisotopic Mass: 281.04702685
• SMILES: c1(c(nc(c(c1)C#N)SCC(=O)O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N)SCC(=O)O
• InChI: InChI=1S/C11H11N3O4S/c1-2-18-11(17)7-3-6(4-12)10(14-9(7)13)19-5-8(15)16/h3H,2,5H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: MDMCTGJEADKMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06385047
• PubChem SID: 164300953
• PubChem CID: 2608798

CALCULATED PROPERTIES

• Acid pKa: 1.4558535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.644849
• LogD (pH = 7.4): -1.7511195
• Log P: 1.5856551
• Molar Refractivity: 70.7151 cm^3
• Polarizability: 26.076141 Å^3
• Polar Surface Area: 126.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%