3,5-bis(2H3)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

• ChemBase ID: 165658
• Molecular Formular: C17H16N2O6
• Molecular Mass: 344.31874
• Monoisotopic Mass: 344.10083624
• SMILES: n1c(c(c(c(c1C)C(=O)OC)c1ccccc1[N+](=O)[O-])C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1ccccc1[N+](=O)[O-])C(=O)OC)C
• InChI: InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
• InChIKey: UMQHJQGNGLQJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(^2H₃)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-bis(^2H₃)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• Synonyms: 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3,5-Di(methyl-d3) Ester; Dimethyl 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate-d6; B 4759-d6; Dehydro Nifedipine-d6

Database IDs

• CAS Number: 125464-52-0
• PubChem SID: 162259791
• PubChem CID: 45038793

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.606124
• LogD (pH = 7.4): 2.6123967
• Log P: 2.6124773
• Molar Refractivity: 89.5956 cm^3
• Polarizability: 34.669415 Å^3
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 97-99°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229802

The main labelled Nifedipine metabolite in human plasma.

REFERENCES

• Guengerich, F., et al.: J. Biol. Chem., 261, 5051 (1986)
• Bork, R., et al.: J. Biol. Chem., 264, 910 (1986)
• Kerla, V., et al.: Biochem. Pharmacol., 44, 1745 (1986)