Metabolite Aranidipine M-5
- Name
- Aranidipine M-5
- Description
- Not Available
- Structure
Structure for Aranidipine M-5
- Synonyms
- Not Available
- UNII
- 4512W12AI3
- CAS number
- Not Available
- Weight
- Average: 330.296
Monoisotopic: 330.085186179 - Chemical Formula
- C16H14N2O6
- InChI Key
- LCCVJQVUSQPANR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O6/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/h4-7H,1-3H3,(H,19,20)
- IUPAC Name
- 5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
- SMILES
- COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(O)=O)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.4754799 predictedDarkChem Lite v0.1.0 [M-H]- 168.55302 predictedDeepCCS 1.0 (2019) [M+H]+ 182.4244799 predictedDarkChem Lite v0.1.0 [M+H]+ 170.91103 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.2784799 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.00417 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 152888
- ChEMBL
- CHEMBL3544724
- ZINC
- ZINC000006068740
- Predicted Properties
Property Value Source Water Solubility 0.0995 mg/mL ALOGPS logP 2.31 ALOGPS logP 0.36 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 1.41 Chemaxon pKa (Strongest Basic) 5.77 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 122.31 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 84.83 m3·mol-1 Chemaxon Polarizability 31.4 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