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

• ChemBase ID: 246771
• Molecular Formular: C10H10N4O3S
• Molecular Mass: 266.2764
• Monoisotopic Mass: 266.0473612
• SMILES: c1(c(nc(c(c1)C#N)SCC(=O)O)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(C#N)c(nc1N)SCC(=O)O
• InChI: InChI=1S/C10H10N4O3S/c1-13-9(17)6-2-5(3-11)10(14-8(6)12)18-4-7(15)16/h2H,4H2,1H3,(H2,12,14)(H,13,17)(H,15,16)
• InChIKey: IVPQKRXIDREOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660521
• PubChem SID: 164302681
• PubChem CID: 4961970

CALCULATED PROPERTIES

• Acid pKa: 1.6379026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8876233
• LogD (pH = 7.4): -3.0363584
• Log P: 0.29965812
• Molar Refractivity: 67.9163 cm^3
• Polarizability: 24.491032 Å^3
• Polar Surface Area: 129.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.385

Product Information

• Purity: 95%