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Acetylsulfamethoxazole

Acetylsulfamethoxazole structure

CAS No:
21312-10-7
Formula:
C12H13N3O4S
Chemical Name:
Acetylsulfamethoxazole
Synonyms:
Acetamide,N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]-;Acetanilide,4′-[(5-methyl-3-isoxazolyl)sulfamoyl]-;N-[4-[[(5-Methyl-3-isoxazolyl)amino]sulfonyl]phenyl]acetamide;N4-Acetylsulfisomezole;Sulfisomezole-N4-acetate;N4-Acetylsulfamethoxazole;4′-Acetyl-3-sulfa-5-methylisoxazole;Acetylsulfamethoxazole;N4-Acetylsulfamethoxazole;STX 606;N-Acetylsulfamethoxazole
Categories:
Organic Chemistry > Amides

Description

Brown Solid

Solid

N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.

Acetylsulfamethoxazole Basic Attributes

Molecular Weight：

295.31

Exact Mass：

295.31

EC Number：

244-330-5

UNII：

3I1988834Q

DSSTox ID：

DTXSID8049044

ATC Code：

J01EC01

HScode：

2935009090

Characteristics

PSA：

110

XLogP3：

0.86

Density：

1.448g/cm3

Melting Point：

220-221 °C

Refractive Index：

1.622

Water Solubility：

76mg/L(37 ºC)

Storage Conditions：

Refrigerator

Collision Cross Section：

171.45 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|178.52 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|172.05 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|167.81 Å² [M+H]+|171.5 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Precautionary statement(s)：

P201, P202, P264, P270, P281, P301+P312, P308+P313, P330, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P264, P270, P281, P301+P312, P308+P313, P330, P405, and P501|Aggregated GHS information provided by 90 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Drug Transformations：

N4-Acetylsulfamethoxazole has known transformation products that include Sulfamethoxazole.

Metabolism/Metabolites：

Acetylsulfamethoxazole is a known human metabolite of sulfamethoxazole.

MeSH Entry Terms：

N(4)-acetylsulfamethoxazole

Acetylsulfamethoxazole Use and Manufacturing

Uses

A labelled metabolite of Sulfamethoxazole.

Use Classification：

Pharmaceuticals -> Transformation products

Computed Properties

Molecular Weight:295.32
XLogP3:0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:295.06267708
Monoisotopic Mass:295.06267708
Topological Polar Surface Area:110
Heavy Atom Count:20
Complexity:440
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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21312-10-7 N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide

CAS No.: 21312-10-7

Grade: Industrial Grade

Content: 95%

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Guide of Acetylsulfamethoxazole

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
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