Metabolite 2-Hydroxyibuprofen
- Name
- 2-Hydroxyibuprofen
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2KHZ9ELM84
- CAS number
- Not Available
- Weight
- Average: 222.2802
Monoisotopic: 222.125594442 - Chemical Formula
- C13H18O3
- InChI Key
- UJHKVYPPCJBOSG-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
- IUPAC Name
- 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
- SMILES
- CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1
- Reactions
- Ibuprofen 2-Hydroxyibuprofen
- Dexibuprofen 2-Hydroxyibuprofen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.4975351 predictedDarkChem Lite v0.1.0 [M-H]- 151.52399 predictedDeepCCS 1.0 (2019) [M+H]+ 165.2233351 predictedDarkChem Lite v0.1.0 [M+H]+ 153.90645 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.5643351 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.97514 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060920
- ChemSpider
- 8618954
- ChEBI
- 133197
- ChEMBL
- CHEMBL3544495
- Predicted Properties
Property Value Source Water Solubility 0.3 mg/mL ALOGPS logP 2.41 ALOGPS logP 2.37 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.63 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 62.57 m3·mol-1 Chemaxon Polarizability 24.48 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon