Metabolite 2-oxobrimonidine
- Name
- 2-oxobrimonidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 308.134
Monoisotopic: 307.006872614 - Chemical Formula
- C11H10BrN5O
- InChI Key
- BUVCZMAMYHMOPB-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H10BrN5O/c12-9-6(17-11-13-3-4-14-11)1-2-7-10(9)15-5-8(18)16-7/h1-2,5H,3-4H2,(H,16,18)(H2,13,14,17)
- IUPAC Name
- 5-bromo-6-[(4,5-dihydro-1H-imidazol-2-yl)amino]-1,2-dihydroquinoxalin-2-one
- SMILES
- BrC1=C(NC2=NCCN2)C=CC2=C1N=CC(=O)N2
- Reactions
- Brimonidine 2-oxobrimonidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.5009842 predictedDarkChem Lite v0.1.0 [M-H]- 148.5135 predictedDeepCCS 1.0 (2019) [M+H]+ 164.1200842 predictedDarkChem Lite v0.1.0 [M+H]+ 150.8715 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.5519842 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.96465 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061101
- ChemSpider
- 30778624
- ChEBI
- 193875
- ZINC
- ZINC000013546731
- Predicted Properties
Property Value Source Water Solubility 0.106 mg/mL ALOGPS logP 1.37 ALOGPS logP 1.33 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 12.05 Chemaxon pKa (Strongest Basic) 8.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 77.88 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 75.51 m3·mol-1 Chemaxon Polarizability 26.72 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