3-[(E)-2-(2H5)phenyldiazen-1-yl]pyridine-2,6-diamine

• ChemBase ID: 176477
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c1(ccc(c(n1)N)/N=N/c1ccccc1)N
• Canonical SMILES: Nc1ccc(c(n1)N)/N=N/c1ccccc1
• InChI: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+
• InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(^2H₅)phenyldiazen-1-yl]pyridine-2,6-diamine
• IUPAC Traditional name: 3-[(E)-2-(^2H₅)phenyldiazen-1-yl]pyridine-2,6-diamine
• Synonyms: 3-(2-Phenyldiazenyl)-2,6-pyridinediamine-d5 Hydrochloride; 3-(Phenylazo)-2,6-pyridinediamine-d5; 2,6-Diamino-3-phenylazopyridine-d5; Gastracid-d5; Gastrotest-d5; NSC 145895-d5; Phenazopyridine-d5

Database IDs

• PubChem SID: 164232387
• PubChem CID: 71751580

CALCULATED PROPERTIES

• Acid pKa: 18.848724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4064969
• LogD (pH = 7.4): 2.5843492
• Log P: 2.6925302
• Molar Refractivity: 68.2479 cm^3
• Polarizability: 22.971916 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P313752

Labelled Phenazopyridine (P313751). An azo dye used in treatment of urinary tract infections. Used as an analgesic (urinary tract).

REFERENCES

• Becker, B.A., et al.: Toxicol. Appl. Pharmacol., 1, 42 (1959)
• Blessel, K.W., et al.: Anal. Profiles Drug. Subs., 3, 465 (1959)
• Shang, E., et al.: Anal. Bioanal. Chem., 382, 216 (1959)