Metabolite alpha-Hydroxyalprazolam
- Name
- alpha-Hydroxyalprazolam
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- U-40125
- UNII
- V7J2Z5Y50U
- CAS number
- 37115-43-8
- Weight
- Average: 324.764
Monoisotopic: 324.077788765 - Chemical Formula
- C17H13ClN4O
- InChI Key
- ZURUZYHEEMDQBU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
- IUPAC Name
- {12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
- SMILES
- OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12
- Reactions
- Alprazolam alpha-Hydroxyalprazolam
- alpha-Hydroxyalprazolam alpha,4-dihydroxy-alprazolam
- Adinazolam alpha-Hydroxyalprazolam
- Alprazolam alpha-Hydroxyalprazolam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.9557094 predictedDarkChem Lite v0.1.0 [M-H]- 170.30229 predictedDeepCCS 1.0 (2019) [M+H]+ 177.1494094 predictedDarkChem Lite v0.1.0 [M+H]+ 172.66028 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.8495094 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.60385 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013943
- ChemSpider
- 142474
- ChEBI
- 192657
- ChEMBL
- CHEMBL3246317
- ZINC
- ZINC000002568171
- Predicted Properties
Property Value Source Water Solubility 0.0917 mg/mL ALOGPS logP 1.53 ALOGPS logP 2.21 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.65 Chemaxon pKa (Strongest Basic) 4.91 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 100.58 m3·mol-1 Chemaxon Polarizability 33.23 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon