CAS No.122548-33-8,Imazosulfuron Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122548-33-8
Name:	Imazosulfuron
Article Data:	3
Cas Database

Formula:	C₁₄H₁₃ClN₆O₅S
Molecular Weight:	412.81
Synonyms:	Imazosulfuron;N-(2-Chloroimidazo[1,2-a]pyridin-3-ylsulfonyl)-N'-(4,6-dimethoxy-2-pyrimidinyl)urea;TH 913;Takeoff;
Density:	1.68 g/cm³
Melting Point:	183-184oC
PSA:	145.19000
LogP:	2.85000

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Specification

The Imazosulfuron is an organic compound with the formula C₁₄H₁₃ClN₆O₅S. The IUPAC name of this chemical is 1-(2-chloroimidazo[1,2-a]pyridin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea. With the CAS registry number 122548-33-8, it is also named as 2-Chlor-N-[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]imidazo[1,2-a]pyridin-3-sulfonamid. The product's classification codes are Drug / Therapeutic Agent; Herbicide; Reproductive Effect. Besides, it which should be stored at temperature of 0 - 6 °C.

Physical properties about Imazosulfuron are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.33; (8)ACD/KOC (pH 7.4): 3.33; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 127.61 Å²; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 96.25 cm³; (15)Molar Volume: 244.8 cm³; (16)Polarizability: 38.16×10^-24cm³; (17)Surface Tension: 67.7 dyne/cm; (18)Density: 1.68 g/cm³.

Preparation: this chemical can be prepared by Acid and Ethanol. This reaction will need reagent Triethylamine, 2-aminopyridine. The reaction time is 5 hours with reaction temperature of 80 °C. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2c(Cl)nc3ccccn23
(2)InChI: InChI=1/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
(3)InChIKey: NAGRVUXEKKZNHT-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
(5)Std. InChIKey: NAGRVUXEKKZNHT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 381, 1995.
rat	LC50	inhalation	> 2400mg/m³/4H (2400mg/m³)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 381, 1995.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 381, 1995.
rat	LD50	skin	> 2gm/kg (2000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 381, 1995.