Metabolite 3-hydroxy-4-aminopyridine
- Name
- 3-hydroxy-4-aminopyridine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 044DSZ58XM
- CAS number
- Not Available
- Weight
- Average: 110.1139
Monoisotopic: 110.048012824 - Chemical Formula
- C5H6N2O
- InChI Key
- DBDKLFOUWUHPDW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
- IUPAC Name
- 4-imino-1,4-dihydropyridin-3-ol
- SMILES
- OC1=CNC=CC1=N
- Reactions
- Dalfampridine 3-hydroxy-4-aminopyridine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.5057674 predictedDarkChem Lite v0.1.0 [M-H]- 123.71796 predictedDeepCCS 1.0 (2019) [M+H]+ 115.0996674 predictedDarkChem Lite v0.1.0 [M+H]+ 125.722244 predictedDeepCCS 1.0 (2019) [M+Na]+ 115.5254674 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.93646 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060741
- ChemSpider
- 2043136
- ChEBI
- 180126
- ZINC
- ZINC000002388372
- Predicted Properties
Property Value Source Water Solubility 5.79 mg/mL ALOGPS logP -1.2 ALOGPS logP -0.72 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 9.74 Chemaxon pKa (Strongest Basic) 11.95 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 56.11 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 42.06 m3·mol-1 Chemaxon Polarizability 10.56 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon