Metabolite R,R-Hydroxybupropion
- Name
- R,R-Hydroxybupropion
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 255.74
Monoisotopic: 255.1026065 - Chemical Formula
- C13H18ClNO2
- InChI Key
- RCOBKSKAZMVBHT-RNCFNFMXSA-N
- InChI
- InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m1/s1
- IUPAC Name
- (2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
- SMILES
- C[C@H]1NC(C)(C)CO[C@]1(O)C1=CC=CC(Cl)=C1
- Reactions
- Bupropion R-Hydroxybupropion
- R-Hydroxybupropion R,R-Hydroxybupropion
- R,R-Hydroxybupropion R,R-Hydroxybupropion glucuronide
- R-Hydroxybupropion R,R-Hydroxybupropion
- Bupropion R-Hydroxybupropion
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.2433 predictedDeepCCS 1.0 (2019) [M+H]+ 163.63887 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.6174 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8119520
- ChEMBL
- CHEMBL1172929
- ZINC
- ZINC000005370135
- Predicted Properties
Property Value Source Water Solubility 1.54 mg/mL ALOGPS logP 2.23 ALOGPS logP 2.9 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 10.75 Chemaxon pKa (Strongest Basic) 7.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.49 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 67.8 m3·mol-1 Chemaxon Polarizability 26.67 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