Metabolite 2,3,6 Triaminopyridine
- Name
- 2,3,6 Triaminopyridine
- Description
- Not Available
- Structure
Structure for 2,3,6 Triaminopyridine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 124.147
Monoisotopic: 124.074896274 - Chemical Formula
- C5H8N4
- InChI Key
- IRNVCLJBFOZEPK-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)
- IUPAC Name
- 6-imino-1,6-dihydropyridine-2,3-diamine
- SMILES
- NC1=C(N)C=CC(=N)N1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.5226531 predictedDarkChem Lite v0.1.0 [M-H]- 129.11385 predictedDeepCCS 1.0 (2019) [M+H]+ 121.3266531 predictedDarkChem Lite v0.1.0 [M+H]+ 131.4968 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.0027531 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.42995 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 70397
- ZINC
- ZINC000051152414
- Predicted Properties
Property Value Source Water Solubility 2.75 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 12.28 Chemaxon pKa (Strongest Basic) 14.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 87.92 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 57 m3·mol-1 Chemaxon Polarizability 12.41 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