Metabolite Desethylhydroxychloroquine
- Name
- Desethylhydroxychloroquine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 83CVD213TU
- CAS number
- Not Available
- Weight
- Average: 307.82
Monoisotopic: 307.14514 - Chemical Formula
- C16H22ClN3O
- InChI Key
- XFICNUNWUREFDP-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)
- IUPAC Name
- 2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}amino)ethan-1-ol
- SMILES
- CC(CCCNCCO)NC1=C2C=CC(Cl)=CC2=NC=C1
- Reactions
- Hydroxychloroquine Desethylhydroxychloroquine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.87764 predictedDeepCCS 1.0 (2019) [M+H]+ 171.23564 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.3288 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 64850
- ChEMBL
- CHEMBL580132
- Predicted Properties
Property Value Source Water Solubility 0.0147 mg/mL ALOGPS logP 2.99 ALOGPS logP 2.15 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 15.6 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 57.18 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 87.92 m3·mol-1 Chemaxon Polarizability 34.52 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