Metabolite 8-Hydroxycarteolol
- Name
- 8-Hydroxycarteolol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 308.3728
Monoisotopic: 308.173607266 - Chemical Formula
- C16H24N2O4
- InChI Key
- TVZJLAKRXHGVOK-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)
- IUPAC Name
- 5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol
- SMILES
- CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1
- Reactions
- Carteolol 8-Hydroxycarteolol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.3468249 predictedDarkChem Lite v0.1.0 [M-H]- 173.73228 predictedDeepCCS 1.0 (2019) [M+H]+ 183.5237249 predictedDarkChem Lite v0.1.0 [M+H]+ 176.09029 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.9917249 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.18343 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060990
- ChemSpider
- 111020
- ChEBI
- 192312
- Wikipedia
- Hydroxycarteolol
- Predicted Properties
Property Value Source Water Solubility 0.217 mg/mL ALOGPS logP 0.84 ALOGPS logP 0.021 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.94 Chemaxon pKa (Strongest Basic) 9.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 94.31 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.88 m3·mol-1 Chemaxon Polarizability 33.86 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