Metabolite 8-hydroxymirtazapine
- Name
- 8-hydroxymirtazapine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LZE1T7L9SL
- CAS number
- Not Available
- Weight
- Average: 281.3523
Monoisotopic: 281.152812245 - Chemical Formula
- C17H19N3O
- InChI Key
- DAWYIZBOUQIVNX-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3
- IUPAC Name
- 5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol
- SMILES
- CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21
- Reactions
- Mirtazapine 8-hydroxymirtazapine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.4923984 predictedDarkChem Lite v0.1.0 [M-H]- 175.5843984 predictedDarkChem Lite v0.1.0 [M-H]- 159.18788 predictedDeepCCS 1.0 (2019) [M+H]+ 174.5515984 predictedDarkChem Lite v0.1.0 [M+H]+ 176.5587984 predictedDarkChem Lite v0.1.0 [M+H]+ 161.54588 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.5716984 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.5448984 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.63905 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060957
- ChemSpider
- 9674933
- Predicted Properties
Property Value Source Water Solubility 0.796 mg/mL ALOGPS logP 2.15 ALOGPS logP 2.9 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 10.09 Chemaxon pKa (Strongest Basic) 6.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 39.6 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.64 m3·mol-1 Chemaxon Polarizability 31.06 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon