3,5-dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate

• ChemBase ID: 61202
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1(c(nc(c(c1c1ccccc1)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C17H17NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-9H,1-4H3
• InChIKey: ZRODZECCHZZHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate
• Synonyms: Dimethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate

Database IDs

• MDL Number: MFCD03175222
• PubChem SID: 162026943
• PubChem CID: 10957521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6346145
• LogD (pH = 7.4): 2.6719944
• Log P: 2.672493
• Molar Refractivity: 82.2709 cm^3
• Polarizability: 32.757492 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false