CAS No.2545-26-8,6-Iodopurine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2545-26-8
Name:	6-Iodopurine
Article Data:	4

Formula:	C₅H₃IN₄
Molecular Weight:	246.01
Synonyms:	1H-Purine,6-iodo- (9CI);Purine, 6-iodo- (6CI,7CI,8CI);6-Iodopurine;NSC 25803;
EINECS:	219-825-4
Density:	2.374g/cm³
Boiling Point:	490.4 °C at 760 mmHg
Flash Point:	250.4 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	54.46000
LogP:	0.95750

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Specification

The 6-Iodopurine, with CAS registry number of 2545-26-8, belongs to the following product categories: Pyridines, Pyrimidines, Purines and Pteredines. Its systematic name and its IUPAC name are the same, which is 6-iodo-7H-purine. Besides this, it is also named 9H-purine, 6-iodo-.

Physical properties about this chemical are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 2.18; (6)ACD/BCF (pH 7.4): 1.63; (7)ACD/KOC (pH 5.5): 60.82; (8)ACD/KOC (pH 7.4): 45.36; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.6 Å²; (13)Index of Refraction: 1.835; (14)Molar Refractivity: 45.7 cm³; (15)Molar Volume: 103.6 cm³; (16)Polarizability: 18.12×10^-24cm³; (17)Surface Tension: 101.3 dyne/cm; (18)Enthalpy of Vaporization: 72.81 kJ/mol; (19)Vapour Pressure: 2.76E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ncnc2ncnc12
(2)InChI: InChI=1/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
(3)InChIKey: NIBFSSALYRLHPY-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
(5)Std. InChIKey: NIBFSSALYRLHPY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	parenteral	270mg/kg (270mg/kg)		Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.