N-[4-[[(5-Methylisoxazol-3-yl)amino]sulfonyl]phenyl]acetamid

N4-ACETYLSULFAMETHOXAZOLE · STX 606 · Acetylsulfisomezole · acetylsulfamethoxazole · N4-Acetylsulfisomezole · N-Acetylsulfamethoxazole · Sulfisomezole-N4-acetate · 4-Acetylsulfamethoxazole

https://huagongshe.com/de/chemical/65280

Molekülstruktur von N-[4-[[(5-Methylisoxazol-3-yl)amino]sulfonyl]phenyl]acetamid

Identifikatoren & physikalische Daten

CAS No.	21312-10-7
Summenformel	C12H13N3O4S
Durchschnittliche Molmasse	295,32 g/mol
Monoisotopische Masse	295,0626769 g/mol
SMILES	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey	GXPIUNZCALHVBA-UHFFFAOYSA-N
PubChem CID	65280
ChEMBL	CHEMBL3560298
ChEBI	CHEBI:31169
EC No.	244-330-5
DTXSID	DTXSID8049044
Lokaler Name	N-[4-[[(5-Methylisoxazol-3-yl)amino]sulfonyl]phenyl]acetamid

Chemische & physikalische Eigenschaften

XLogP	0,7
Polarare Oberfläche (TPSA)	110
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	4
Schwere Atome	20
Formalladung	0
Komplexität	440
Arzneimittel	Pharmaceuticals -> AntibioticsPharmaceuticals -> Metabolite of Sulfamethoxazole
LogP (Verteilungskoeffizient)	0.86
Physical Description	Solid
Collision Cross Section	178.52 Å² [M+Na]+ [CCS Type: DTMethod: stepped-field]167.81 Å² [M+H]+177.4 Å² [M+Na]+
Schmelzpunkt	222°C dec.
Dichte	1.3953 (rough estimate)
Brechungsindex	1.6320 (estimate)
Lagerbedingungen	Inert atmosphere,2-8°C
Löslichkeit	DMSO (Slightly), Methanol (Slightly)76mg/L(37 ºC)
pKa (Säurekonstante)	5.60±0.50(Predicted)
Aggregatzustand	powder
Farbe	Light Orange to Light Brown
BRN	285801
Hauptanwendungen	forensics and toxicologypharmaceutical (small molecule)
InChI	1S/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)
InChIKey	GXPIUNZCALHVBA-UHFFFAOYSA-N
SMILES	O=S(NC1=NOC(C)=C1)(C2=CC=C(NC(C)=O)C=C2)=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (96.7%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (96.7%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29350030
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

A metabolite of Sulfamethoxazole.