Metabolite 2,6-dimethyl-4-(2-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic acid
- Name
- 2,6-dimethyl-4-(2-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic acid
- Description
- Not Available
- Structure
Structure for 2,6-dimethyl-4-(2-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic acid
- Synonyms
- Not Available
- UNII
- MWX356RL16
- CAS number
- Not Available
- Weight
- Average: 332.312
Monoisotopic: 332.100836243 - Chemical Formula
- C16H16N2O6
- InChI Key
- IGTNUCYFOBDUEF-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-6-4-5-7-11(10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
- IUPAC Name
- 5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
- SMILES
- COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.14558 predictedDeepCCS 1.0 (2019) [M+H]+ 176.16527 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.98033 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8839649
- Predicted Properties
Property Value Source Water Solubility 0.0333 mg/mL ALOGPS logP 2.12 ALOGPS logP 1.44 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.51 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.39 m3·mol-1 Chemaxon Polarizability 31.84 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon