CAS No.4318-79-0,PYRIDINE-2,3,6-TRIAMINE Suppliers

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Molecular Structure:
CAS No.:	4318-79-0
Name:	PYRIDINE-2,3,6-TRIAMINE
Article Data:	3

Formula:	C₅H₈N₄
Molecular Weight:	124.145
Synonyms:	2,6-Diamino-3-pyridinylamine;
Density:	1.387 g/cm³
Boiling Point:	392.9 °C at 760 mmHg
Flash Point:	219.9 °C
PSA:	90.95000
LogP:	1.57180

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Specification

The 2,3,6-Pyridinetriamine, with the CAS registry number of 4318-79-0, is also known as 2,6-Diamino-3-pyridinylamine. This chemical's molecular formula is C₅H₈N₄ and molecular weight is 124.14. What's more, its IUPAC name is Pyridine-2,3,6-triamine.

Physical properties about the 2,3,6-Pyridinetriamine are: (1)ACD/LogP: -0.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.72; (8)ACD/KOC (pH 7.4): 19.85; (9)#H bond acceptors: 4; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.61 Å²; (13)Index of Refraction: 1.766; (14)Molar Refractivity: 37.05 cm³; (15)Molar Volume: 89.4 cm³; (16)Density: 1.387 g/cm³; (17)Flash Point: 219.9 °C; (18)Enthalpy of Vaporization: 64.27 kJ/mol; (19)Boiling Point: 392.9 °C at 760 mmHg; (20)Vapour Pressure: 2.22E-06 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-(4-Nitro-phenyl)-4-phenyl-4,5-dihydro-3H-pyrido[3,4-beta][1,4]diazepin-7-ylamine. This reaction needs reagent AcOH. Meanwhile, it needs solvent Ethanol. The reaction time is 4 h. The yield is about 40 %.

The 2,3,6-Pyridinetriamine can react with 1-(4-Nitro-phenyl)-3-phenyl-propenone to get 2-(4-Nitro-phenyl)-4-phenyl-4,5-dihydro-3H-pyrido[3,4-beta][1,4]diazepin-7-ylamine

You can still convert the following datas into molecular structure:
(1) SMILES: n1c(N)ccc(N)c1N
(2) InChI: InChI=1/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)
(3) InChIKey: IRNVCLJBFOZEPK-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	76mg/kg (76mg/kg)		Canadian Journal of Biochemistry. Vol. 45, Pg. 773, 1967. Link to PubMed