ethyl 6-tert-butyl-2-chloro-3-cyanopyridine-4-carboxylate

• ChemBase ID: 84310
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1c(cc(c(c1Cl)C#N)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)c1cc(nc(c1C#N)Cl)C(C)(C)C
• InChI: InChI=1S/C13H15ClN2O2/c1-5-18-12(17)8-6-10(13(2,3)4)16-11(14)9(8)7-15/h6H,5H2,1-4H3
• InChIKey: WPQARHHZOSNAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-tert-butyl-2-chloro-3-cyanopyridine-4-carboxylate
• IUPAC Traditional name: ethyl 6-tert-butyl-2-chloro-3-cyanopyridine-4-carboxylate
• Synonyms: ethyl 6-(tert-butyl)-2-chloro-3-cyanoisonicotinate

Database IDs

• CAS Number: 175204-47-4
• MDL Number: MFCD00067863
• PubChem SID: 162071426
• PubChem CID: 2781869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.727083
• LogD (pH = 7.4): 3.727083
• Log P: 3.727083
• Molar Refractivity: 70.5566 cm^3
• Polarizability: 26.803665 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%