CAS No.21312-10-7,4-ACETYLAMINO-N-(5-METHYL-3-ISOXAZOLYL)BENZENESULFONAMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21312-10-7
Name:	4-ACETYLAMINO-N-(5-METHYL-3-ISOXAZOLYL)BENZENESULFONAMIDE
Article Data:	16

Formula:	C₁₂H₁₃N₃O₄S
Molecular Weight:	295.319
Synonyms:	N4-Acetylsulfamethoxazole;4-Acetylamino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide;
EINECS:	244-330-5
Density:	1.448 g/cm³
Melting Point:	222 °C
Solubility:	76mg/L(37 oC)
Appearance:	Brown Solid
PSA:	109.68000
LogP:	2.96900

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Specification

The Acetamide, N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]-, with the CAS registry number of 21312-10-7, is also known as 4-Acetylamino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Isotope Labeled Compounds. Its EINECS registry number is 244-330-5. This chemical's molecular formula is C₁₂H₁₃N₃O₄S and molecular weight is 295.31. What's more, its IUPAC name is N-[4-[(5-Methyl-1, 2-oxazol-3-yl)sulfamoyl]phenyl]acetamide. This chemical's classification code is Drug / Therapeutic Agent. Additionally, it's a metabolite of Sulfamethoxazole.

Physical properties about Acetamide, N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 6.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 119.01; (8)ACD/KOC (pH 7.4): 8.02; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 92.1 Å²; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 71.85 cm³; (15)Molar Volume: 203.9 cm³; (16)Polarizability: 28.48×10^-24 cm³; (17)Surface Tension: 68.2 dyne/cm; (18)Density: 1.448 g/cm³.

You can still convert the following data into molecular structure:
(1) SMILES: O=S(=O)(Nc1noc(c1)C)c2ccc(NC(=O)C)cc2
(2) InChI: InChI=1/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
(3) InChIKey: GXPIUNZCALHVBA-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	2300mg/kg (2300mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.
mouse	LD50	oral	3471mg/kg (3471mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.
mouse	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.
rat	LD50	intraperitoneal	2690mg/kg (2690mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.
rat	LD50	oral	8400mg/kg (8400mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.
rat	LD50	subcutaneous	> 5gm/kg (5000mg/kg)	Drugs in Japan Vol. -, Pg. 27, 1990.