Metabolite 3-hydroxyguanfacine
- Name
- 3-hydroxyguanfacine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 262.09
Monoisotopic: 261.0071819 - Chemical Formula
- C9H9Cl2N3O2
- InChI Key
- WJJWHWYOPUIOBR-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H9Cl2N3O2/c10-5-1-2-6(15)8(11)4(5)3-7(16)14-9(12)13/h1-2,15H,3H2,(H4,12,13,14,16)
- IUPAC Name
- N-carbamimidoyl-2-(2,6-dichloro-3-hydroxyphenyl)acetamide
- SMILES
- NC(=N)NC(=O)CC1=C(Cl)C=CC(O)=C1Cl
- Reactions
- Guanfacine 3-hydroxyguanfacine
- 3-hydroxyguanfacine Guanfacine 3-glucuronide
- 3-hydroxyguanfacine Guanfacine 3-sulfate
- Guanfacine 3-hydroxyguanfacine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.20403 predictedDeepCCS 1.0 (2019) [M+H]+ 155.56203 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.69577 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 117229
- Predicted Properties
Property Value Source Water Solubility 0.2 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.05 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 7.28 Chemaxon pKa (Strongest Basic) 8.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.2 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.62 m3·mol-1 Chemaxon Polarizability 23.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon