3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

• ChemBase ID: 228904
• Molecular Formular: C12H15NO6
• Molecular Mass: 269.2506
• Monoisotopic Mass: 269.08993721
• SMILES: C1(=C(NC(=C(C1C(=O)O)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1C(=O)O)C(=O)OC)C
• InChI: InChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h9,13H,1-4H3,(H,14,15)
• InChIKey: UNIZLVGRBADFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• Synonyms: 2,6-Dimethyl-1,4-dihydro-pyridine-3,4,5-tricarboxylic acid 3,5-dimethyl ester

Database IDs

• MDL Number: MFCD00437775
• PubChem SID: 164284814
• PubChem CID: 748455

CALCULATED PROPERTIES

• Acid pKa: 3.6006734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9899335
• LogD (pH = 7.4): -3.5087974
• Log P: -1.5642637
• Molar Refractivity: 66.4363 cm^3
• Polarizability: 24.97158 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%