Metabolite 1-hydroxyibuprofen
- Name
- 1-hydroxyibuprofen
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8A1S87ZA87
- CAS number
- Not Available
- Weight
- Average: 222.2802
Monoisotopic: 222.125594442 - Chemical Formula
- C13H18O3
- InChI Key
- RMOQYHYFRKTDRI-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
- IUPAC Name
- 2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
- SMILES
- CC(C)C(O)C1=CC=C(C=C1)C(C)C(O)=O
- Reactions
- Ibuprofen 1-hydroxyibuprofen
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.8561351 predictedDarkChem Lite v0.1.0 [M-H]- 150.38841 predictedDeepCCS 1.0 (2019) [M+H]+ 164.3875351 predictedDarkChem Lite v0.1.0 [M+H]+ 152.74643 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.9703351 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.9428 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060565
- ChemSpider
- 21686528
- ChEBI
- 177271
- Predicted Properties
Property Value Source Water Solubility 0.507 mg/mL ALOGPS logP 2.47 ALOGPS logP 2.69 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 4.55 Chemaxon pKa (Strongest Basic) -3.1 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 62.17 m3·mol-1 Chemaxon Polarizability 24.64 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