2,6-diamino-5-(2-phenyldiazen-1-yl)pyridin-3-ol

• ChemBase ID: 166815
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: c1(nc(c(cc1/N=N/c1ccccc1)O)N)N
• Canonical SMILES: Nc1nc(N)c(cc1/N=N/c1ccccc1)O
• InChI: InChI=1S/C11H11N5O/c12-10-8(6-9(17)11(13)14-10)16-15-7-4-2-1-3-5-7/h1-6,17H,(H4,12,13,14)
• InChIKey: BVBZFKYOQZLANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-(2-phenyldiazen-1-yl)pyridin-3-ol
• IUPAC Traditional name: 2,6-diamino-5-(2-phenyldiazen-1-yl)pyridin-3-ol
• Synonyms: 2,6-Diamino-5-(phenylazo)-3-pyridinol; 2,6-Diamino-5-hydroxy-3-(phenylazo)pyridine

Database IDs

• CAS Number: 86271-56-9
• PubChem SID: 162260948
• PubChem CID: 5487719

CALCULATED PROPERTIES

• Acid pKa: 9.845034
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2224325
• LogD (pH = 7.4): 2.3084352
• Log P: 2.388965
• Molar Refractivity: 70.2288 cm^3
• Polarizability: 23.567587 Å^3
• Polar Surface Area: 109.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416348

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)