pyridine-2,3,6-triamine

• ChemBase ID: 178876
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c1(ccc(c(n1)N)N)N
• Canonical SMILES: Nc1ccc(c(n1)N)N
• InChI: InChI=1S/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)
• InChIKey: IRNVCLJBFOZEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,3,6-triamine
• IUPAC Traditional name: 2,3,6-triaminopyridine
• Synonyms: 2,3,6-Pyridinetriamine Hydrochloride; 2,3,6-Triaminopyridine Dihydrochloride; PYRIDINE-2,3,6-TRIAMINE

Database IDs

• CAS Number: 4318-79-0; 20284-90-6
• PubChem SID: 164234786
• PubChem CID: 78015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5278487
• LogD (pH = 7.4): -2.0860538
• Log P: -0.54228944
• Molar Refractivity: 38.6293 cm^3
• Polarizability: 12.858971 Å^3
• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - T767215

A novel metabolite of Phenazopyridine (P313751).

REFERENCES

• Bailey, K., et al.: Drug Metab. Dispos., 11, 277 (1983)
• Thomas, B. H., et al.: J. Pharm. Sci., 79, 321 (1983)
• Thomas, B.H., et al.: Xenobiotica, 23, 99 (1983)