3,5-dimethyl 2,6-bis(13C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-13C4)pyridine-3,5-dicarboxylate

• ChemBase ID: 136140
• Molecular Formular: C17H18N2O6
• Molecular Mass: 354.2758587
• Monoisotopic Mass: 354.14332501
• SMILES: CO[13C](=O)[13C]1=[13C](N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3])[13CH3]
• Canonical SMILES: CO[13C](=O)[13C]1=[13C]([13CH3])N[13C](=[13C](C1c1ccccc1[N+](=O)[O-])[13C](=O)OC)[13CH3]
• InChI: InChI=1S/C17H18N2O6/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/h5-8,15,18H,1-4H3/i1+1,2+1,9+1,10+1,13+1,14+1,16+1,17+1
• InChIKey: HYIMSNHJOBLJNT-UERCFELYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 2,6-bis(^1^3C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-^1^3C₄)pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 2,6-bis(^1^3C)methyl-4-(2-nitrophenyl)-1,4-dihydro(2,3,5,6-^1^3C₄)pyridine-3,5-dicarboxylate
• Synonyms: 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridine-2,3,5,6-13C4-dicarboxylic-13C2 acid dimethyl ester; Nifedipine-13C8; 1,4-二氢-2,6-二甲基-4-(2-硝基苯基)-3,5-吡啶-2,3,5,6-13C4-二羧酸-13C2 二甲酯; 硝苯地平-13C8

Database IDs

• MDL Number: MFCD08702843
• PubChem SID: 162230411
• PubChem CID: 49849382

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5918752
• LogD (pH = 7.4): 1.8118262
• Log P: 1.8154943
• Molar Refractivity: 92.1647 cm^3
• Polarizability: 33.98248 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 354.27 by atom % calculation
• Empirical Formula (Hill Notation): 13C8C9H18N2O6

DETAILS

Sigma Aldrich - 604593

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.