ethyl 2-amino-5-cyano-6-sulfanylpyridine-3-carboxylate

• ChemBase ID: 245055
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c(nc(c(c1)C#N)S)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N)S
• InChI: InChI=1S/C9H9N3O2S/c1-2-14-9(13)6-3-5(4-10)8(15)12-7(6)11/h3H,2H2,1H3,(H3,11,12,15)
• InChIKey: SZGLHCWSEKGHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-cyano-6-sulfanylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-cyano-6-sulfanylpyridine-3-carboxylate
• Synonyms: ethyl 2-amino-5-cyano-6-mercaptonicotinate

Database IDs

• MDL Number: MFCD06386706
• PubChem SID: 164300965
• PubChem CID: 2517701

CALCULATED PROPERTIES

• Acid pKa: 6.9235744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0596874
• LogD (pH = 7.4): 1.5198148
• Log P: 2.0751507
• Molar Refractivity: 59.7338 cm^3
• Polarizability: 21.780722 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%