3,5-bis(13C)methyl 2,6-dimethyl-4-[2-nitro(1,2,3,4,5,6-13C6)phenyl]pyridine-3,5-dicarboxylate

• ChemBase ID: 136116
• Molecular Formular: C17H16N2O6
• Molecular Mass: 352.2599787
• Monoisotopic Mass: 352.12767495
• SMILES: Cc1c(c(c(c(n1)C)C(=O)O[13CH3])[13c]1[13cH][13cH][13cH][13cH][13c]1[N+](=O)[O-])C(=O)O[13CH3]
• Canonical SMILES: [13CH3]OC(=O)c1c(C)nc(c(c1[13c]1[13cH][13cH][13cH][13cH][13c]1[N+](=O)[O-])C(=O)O[13CH3])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/i3+1,4+1,5+1,6+1,7+1,8+1,11+1,12+1
• InChIKey: UMQHJQGNGLQJPF-IIFZKARRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(^1^3C)methyl 2,6-dimethyl-4-[2-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-bis(^1^3C)methyl 2,6-dimethyl-4-[2-nitro(1,2,3,4,5,6-^1^3C₆)phenyl]pyridine-3,5-dicarboxylate
• Synonyms: 1,4-Dehydronifedipine-13C8

Database IDs

• MDL Number: MFCD09842632
• PubChem SID: 162230387
• PubChem CID: 71309604

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: 34.669144 Å^3
• Polar Surface Area: 111.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Product Information

• Isotopic Purity: 99 atom % 13C