Metabolite 6-Hydroxymethyletoricoxib 1'-N'-oxide
- Name
- 6-Hydroxymethyletoricoxib 1'-N'-oxide
- Description
- Not Available
- Structure
Structure for 6-Hydroxymethyletoricoxib 1'-N'-oxide
- Synonyms
- Not Available
- UNII
- P2QB9XID3W
- CAS number
- Not Available
- Weight
- Average: 390.841
Monoisotopic: 390.044105375 - Chemical Formula
- C18H15ClN2O4S
- InChI Key
- SSTJTMIIIMAQMR-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H15ClN2O4S/c1-26(24,25)16-6-3-12(4-7-16)17-8-14(19)9-20-18(17)13-2-5-15(11-22)21(23)10-13/h2-10,22H,11H2,1H3
- IUPAC Name
- 5-chloro-6'-(hydroxymethyl)-3-(4-methanesulfonylphenyl)-1'lambda5-[2,3'-bipyridin]-1'-one
- SMILES
- CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN(=O)=C(CO)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.11948 predictedDeepCCS 1.0 (2019) [M+H]+ 187.47746 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.02667 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 107435102
- Predicted Properties
Property Value Source Water Solubility 0.0115 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.07 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.86 Chemaxon pKa (Strongest Basic) 1.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 92.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 100.8 m3·mol-1 Chemaxon Polarizability 38.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon