ethyl 5,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 168520
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(ncc(c1)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C10H13NO2/c1-4-13-10(12)9-5-7(2)8(3)11-6-9/h5-6H,4H2,1-3H3
• InChIKey: QDWQAVBUPASDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5,6-dimethylpyridine-3-carboxylate
• Synonyms: 5,6-Dimethyl-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 5,6-Dimethyl-3-pyridine-carboxylate; Ethyl 5,6-Dimethylnicotinate

Database IDs

• CAS Number: 77629-53-9
• PubChem SID: 162262652
• PubChem CID: 584042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.723519
• LogD (pH = 7.4): 1.7601606
• Log P: 1.7606499
• Molar Refractivity: 50.3077 cm^3
• Polarizability: 19.224586 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E916760

Eluate from filling material used in dentistry, as well as an intermediate in the preparation of Omeprazole metabolites.

REFERENCES

• Nishikawa, Y., et al.: J. Med. Chem., 32, 583 (1989)
• Rogalewicz, R., et al.: J. Environ. Monit., 8, 377 (1989)