Metabolite dehydronifedipine
- Name
- dehydronifedipine
- Description
- Not Available
- Structure
Structure for dehydronifedipine
- Synonyms
- Not Available
- UNII
- OR3W8GT1C8
- CAS number
- Not Available
- Weight
- Average: 344.3187
Monoisotopic: 344.100836254 - Chemical Formula
- C17H16N2O6
- InChI Key
- UMQHJQGNGLQJPF-UHFFFAOYSA-N
- 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
- IUPAC Name
- 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03ka-0093000000-831904dd9a77c733d983 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.9371656 predictedDarkChem Lite v0.1.0 [M-H]- 187.8194656 predictedDarkChem Lite v0.1.0 [M-H]- 169.6988 predictedDeepCCS 1.0 (2019) [M+H]+ 187.8673656 predictedDarkChem Lite v0.1.0 [M+H]+ 187.9660656 predictedDarkChem Lite v0.1.0 [M+H]+ 172.05681 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.9908656 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.11136 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061041
- ChemSpider
- 114101
- ChEBI
- 168902
- ChEMBL
- CHEMBL1573
- ZINC
- ZINC000002530703
- Predicted Properties
Property Value Source Water Solubility 0.0908 mg/mL ALOGPS logP 2.72 ALOGPS logP 2.61 Chemaxon logS -3.6 ALOGPS pKa (Strongest Basic) 3.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 111.31 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 89.6 m3·mol-1 Chemaxon Polarizability 33.12 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