ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate

• ChemBase ID: 802879
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O(C(=O)c1ccc(nc1C)C(C)(C)C)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C)C(C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-6-16-12(15)10-7-8-11(13(3,4)5)14-9(10)2/h7-8H,6H2,1-5H3
• InChIKey: UNKVJWPPVCFGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-tert-butyl-2-methylpyridine-3-carboxylate
• Synonyms: ETHYL 6-TERT-BUTYL-2-METHYLNICOTINATE

Database IDs

• CAS Number: 199806-02-5

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1359932
• LogD (pH = 7.4): 3.1775777
• Log P: 3.1781352
• Molar Refractivity: 63.5604 cm^3
• Polarizability: 24.743958 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%