Metabolite Aranidipine M-2
- Name
- Aranidipine M-2
- Description
- Not Available
- Structure
Structure for Aranidipine M-2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.34
Monoisotopic: 330.121571688 - Chemical Formula
- C17H18N2O5
- InChI Key
- VSVBFOKCLORUIV-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N2O5/c1-4-13(20)14-9(2)18-10(3)15(17(21)22)16(14)11-7-5-6-8-12(11)19(23)24/h5-8,16,18H,4H2,1-3H3,(H,21,22)
- IUPAC Name
- 2,6-dimethyl-4-(2-nitrophenyl)-5-propanoyl-1,4-dihydropyridine-3-carboxylic acid
- SMILES
- CCC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1N(=O)=O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.0409 predictedDeepCCS 1.0 (2019) [M+H]+ 177.39888 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.18918 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0307 mg/mL ALOGPS logP 2.54 ALOGPS logP 2.09 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.55 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.22 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.8 m3·mol-1 Chemaxon Polarizability 32.37 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