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| CAS No.: | 94-78-0 |
|---|---|
| Name: | 3-(PHENYLAZO)-2,6-PYRIDINEDIAMINE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C11H11N5 |
| Molecular Weight: | 213.242 |
| Synonyms: | 2,6-Pyridinediamine,3-(phenylazo)- (9CI);Pyridine, 2,6-diamino-3-(phenylazo)- (6CI,7CI,8CI);2,6-Diamino-3-phenylazopyridine;Gastracid;Gastrotest;NSC 145895;Phenazopyridine;3-Phenylazopyridine-2,6-diamine; |
| EINECS: | 202-363-2 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 139 °C |
| Boiling Point: | 442.3 °C at 760 mmHg |
| Flash Point: | 221.3 °C |
| Solubility: | 904.20g/L(25 oC) |
| Appearance: | dark red to violet crystalline powder |
| PSA: | 89.65000 |
| LogP: | 3.82380 |
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| Conditions | Yield |
|---|---|
| With pyridine at 20℃; | 88% |
| Conditions | Yield |
|---|---|
| With pyridine at 20℃; for 3h; | A 79% B 12% |
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Consensus Reports
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) .
Specification
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:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 4693mg/kg/3Y- (4693mg/kg) | KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN SKIN AND APPENDAGES (SKIN): NAILS: OTHER | Annals of Internal Medicine. Vol. 127, Pg. 1137, 1997. |
| mouse | LD50 | oral | 580mg/kg (580mg/kg) | Pharmaceutica Acta Helvetiae. Vol. 35, Pg. 423, 1960. | |
| rat | LD50 | intraperitoneal | 560mg/kg (560mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Pharmacology and Experimental Therapeutics. Vol. 51, Pg. 200, 1934. |