ethyl 3-cyano-6-methyl-2-sulfanylpyridine-4-carboxylate

• ChemBase ID: 54027
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1c(nc(c(c1C(=O)OCC)C#N)S)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)S
• InChI: InChI=1S/C10H10N2O2S/c1-3-14-10(13)7-4-6(2)12-9(15)8(7)5-11/h4H,3H2,1-2H3,(H,12,15)
• InChIKey: WBMMFDGNOQLZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-6-methyl-2-sulfanylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-cyano-6-methyl-2-sulfanylpyridine-4-carboxylate
• Synonyms: 3-Cyano-2-mercapto-6-methyl-isonicotinic acid ethyl ester; 3-Cyano-4-(ethoxycarbonyl)-6-methylpyridine-2-thiol; Ethyl 3-cyano-2-mercapto-6-methylisonicotinate; 3-Cyano-2-mercapto-6-methylpyridine-4-carboxylic acid ethyl ester; Ethyl 3-cyano-2-mercapto-6-methylpyridine-4-carboxylate; 3-氰基-2-巯基-6-甲基吡啶-4-甲酸乙酯

Database IDs

• CAS Number: 56891-69-1
• MDL Number: MFCD00052275
• PubChem SID: 162058790
• PubChem CID: 723622

CALCULATED PROPERTIES

• Acid pKa: 6.9771137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7772905
• LogD (pH = 7.4): 1.2700464
• Log P: 1.7909894
• Molar Refractivity: 59.3114 cm^3
• Polarizability: 22.381067 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-214°C; ca 200°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%