3-(PHENYLAZO)-2,6-PYRIDINEDIAMINE

IARC Cancer Review: Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 8 ,1975,p. 117.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

The 2,6-Pyridinediamine,3-(2-phenyldiazenyl)-, with the CAS registry number 94-78-0, is also known as 2,6-Diamino-3-phenylazopyridine. It belongs to the product categories of Aromatics; Bases & Related Reagents; Heterocycles; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. Its EINECS number is 202-363-2. This chemical's molecular formula is C₁₁H₁₁N₅ and molecular weight is 213.24. What's more, its systematic name is 3-phenylazopyridine-2,6-diamine. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Tumor data. It is a local anesthetic that has been used in urinary tract disorders. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. 

Physical properties of 2,6-Pyridinediamine,3-(2-phenyldiazenyl)- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.94; (5)#H bond acceptors: 5; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 89.65 Å²; (9)Index of Refraction: 1.687; (10)Molar Refractivity: 61.13 cm³; (11)Molar Volume: 160.3 cm³; (12)Polarizability: 24.23×10^-24cm³; (13)Surface Tension: 58.2 dyne/cm; (14)Density: 1.32 g/cm³; (15)Flash Point: 221.3 °C; (16)Enthalpy of Vaporization: 69.97 kJ/mol; (17)Boiling Point: 442.3 °C at 760 mmHg; (18)Vapour Pressure: 5.1E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc2nc(N)ccc2N=Nc1ccccc1
(2)Std. 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)
(3)Std. InChIKey: QPFYXYFORQJZEC-UHFFFAOYSA-N 

The toxicity data is as follows: