3,5-diethyl 2-methylpyridine-3,5-dicarboxylate

• ChemBase ID: 813866
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: n1c(c(cc(c1)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C(=O)OCC)C
• InChI: InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3
• InChIKey: MZRQYDOKBVAAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2-methylpyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2-methylpyridine-3,5-dicarboxylate
• Synonyms: diethyl 2-methylpyridine-3,5-dicarboxylate

Database IDs

• CAS Number: 13602-96-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6071504
• LogD (pH = 7.4): 1.6075088
• Log P: 1.6075134
• Molar Refractivity: 62.0404 cm^3
• Polarizability: 23.771305 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%