CAS No.213464-77-8,ORTHOSULFAMURON Suppliers

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Basic Information

Molecular Structure:
CAS No.:	213464-77-8
Name:	ORTHOSULFAMURON

Formula:	C₁₆H₂₀N₆O₆S
Molecular Weight:	424.43
Synonyms:	2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide;2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}amino)-N,N-dimethylbenzamide;Orthosulfamuron;1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)phenylsulfamoyl]urea;2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]amino]-N,N-dimethylbenzamide;
Density:	1.466 g/cm³
Melting Point:	160–162°C
Solubility:	Solubility in water (g/l at 20 °C) 0.026 (pH 4, buffer) 0.63 (pH 7, buffer) 39 (pH 8.5, buffer)
PSA:	160.23000
LogP:	2.29170

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Specification

The IUPAC name of Orthosulfamuron is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide. With the CAS registry number 213464-77-8, it is also named as 1-(4,6-Dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)phenylsulfamoyl]urea. In addition, its molecular formula is C₁₆H₂₀N₆O₆S and its molecular weight is 424.43.

The other characteristics of Orthosulfamuron can be summarized as: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 12; (10)H bond donors: 3; (11)Freely Rotating Bonds: 4; (12)XLogP3-AA: 1.6; (13)Rotatable Bond Count: 7; (14)Tautomer Count: 20; (15)Exact Mass: 424.116503; (16)MonoIsotopic Mass: 424.116503; (17)Topological Polar Surface Area: 160; (18)Heavy Atom Count: 29; (19)Complexity: 657; (20)Index of Refraction: 1.624; (21)Molar Refractivity: 102.192 cm³; (22)Molar Volume: 289.448 cm³; (23)Polarizability: 40.512×10^-24cm³; (24)Surface Tension: 67.251 dyne/cm; (25)Density: 1.466 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C
(2)InChI:InChI=1/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)
(3)InChIKey:UCDPMNSCCRBWIC-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)
(5)Std. InChIKey:UCDPMNSCCRBWIC-UHFFFAOYSA-N