Metabolite 2,3-Dihydroxycarbamazepine
- Name
- 2,3-Dihydroxycarbamazepine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B91J9LX3OM
- CAS number
- Not Available
- Weight
- Average: 268.2674
Monoisotopic: 268.08479226 - Chemical Formula
- C15H12N2O3
- InChI Key
- YITIUNLDWDJVSI-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)
- IUPAC Name
- 5,6-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide
- SMILES
- NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=C(O)C=C12
- Reactions
- Carbamazepine 3-hydroxycarbamazepine
- 3-hydroxycarbamazepine 2,3-Dihydroxycarbamazepine
- 2,3-Dihydroxycarbamazepine Carbamazepine-o-quinione
- 3-hydroxycarbamazepine 2,3-Dihydroxycarbamazepine
- Carbamazepine 3-hydroxycarbamazepine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.6918614 predictedDarkChem Lite v0.1.0 [M-H]- 168.6918614 predictedDarkChem Lite v0.1.0 [M-H]- 168.6918614 predictedDarkChem Lite v0.1.0 [M-H]- 156.94781 predictedDeepCCS 1.0 (2019) [M-H]- 156.94781 predictedDeepCCS 1.0 (2019) [M-H]- 156.94781 predictedDeepCCS 1.0 (2019) [M+H]+ 170.0737614 predictedDarkChem Lite v0.1.0 [M+H]+ 170.0737614 predictedDarkChem Lite v0.1.0 [M+H]+ 170.0737614 predictedDarkChem Lite v0.1.0 [M+H]+ 159.31468 predictedDeepCCS 1.0 (2019) [M+H]+ 159.31468 predictedDeepCCS 1.0 (2019) [M+H]+ 159.31468 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.6693614 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.6693614 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.6693614 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.39897 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.39897 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.39897 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060673
- KEGG Compound
- C16603
- ChemSpider
- 30778578
- ChEBI
- 80598
- ZINC
- ZINC000030731214
- Predicted Properties
Property Value Source Water Solubility 0.184 mg/mL ALOGPS logP 1.75 ALOGPS logP 2.16 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.98 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.79 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 75.85 m3·mol-1 Chemaxon Polarizability 26.98 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon