Metabolite 4-hydroxy-alprenolol
- Name
- 4-hydroxy-alprenolol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 265.348
Monoisotopic: 265.167793607 - Chemical Formula
- C15H23NO3
- InChI Key
- HNXRWPIZRBNFDD-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H23NO3/c1-4-5-12-8-13(17)6-7-15(12)19-10-14(18)9-16-11(2)3/h4,6-8,11,14,16-18H,1,5,9-10H2,2-3H3
- IUPAC Name
- 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-(prop-2-en-1-yl)phenol
- SMILES
- CC(C)NCC(O)COC1=CC=C(O)C=C1CC=C
- Reactions
- Alprenolol 4-hydroxy-alprenolol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.097651 predictedDarkChem Lite v0.1.0 [M-H]- 159.96584 predictedDeepCCS 1.0 (2019) [M+H]+ 178.375351 predictedDarkChem Lite v0.1.0 [M+H]+ 162.32384 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.852551 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.47893 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061122
- ChemSpider
- 149778
- ChEBI
- 172038
- Predicted Properties
Property Value Source Water Solubility 0.995 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.86 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 9.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.72 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 76.64 m3·mol-1 Chemaxon Polarizability 30.38 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