Sulfamerazin

SMI · Sulphamerazine · A-310 · rp2632 · DEBENAL · 2643-RP · Mebacid · Mesulfa

Identifikatoren & physikalische Daten

CAS No.	127-79-7
Summenformel	C11H12N4O2S
Durchschnittliche Molmasse	264,31 g/mol
Monoisotopische Masse	264,06809662 g/mol
SMILES	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey	QPPBRPIAZZHUNT-UHFFFAOYSA-N
PubChem CID	5325
ChEMBL	CHEMBL438
ChEBI	CHEBI:102130
EC No.	204-866-2
DTXSID	DTXSID0023612
Lokaler Name	Sulfamerazin

Chemische & physikalische Eigenschaften

XLogP	0,1
Polarare Oberfläche (TPSA)	106
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	3
Schwere Atome	18
Formalladung	0
Komplexität	360
Arzneimittel	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> AntibioticsPharmaceuticals -> Antibiotics (Sulfonamide)
SpringerMaterials Properties	Fusion temperature
LogP (Verteilungskoeffizient)	0.14
Löslichkeit	3.04e-01 g/LDMSO (Slightly), Methanol (Slightly)202mg/L(20 ºC)
Human Drugs	FDA approved drugs -> Active ingredient
Animal Drugs	Active Ingredients (Sulfamerazine) -> FDA GreenbookPharmaceuticals -> Animal Drugs -> Approved in Taiwan
Schmelzpunkt	236 °C234-238°C
Physical Description	Solid
Collision Cross Section	156.3 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]154.8 Å² [M+H]+ [CCS Type: TW]168.3 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with Waters Major Mix]155.14 Å² [M+H]+ [CCS Type: TW161.33 Å² [M-H]-
Siedepunkt	519.1±52.0 °C(Predicted)
Dichte	1.3364 (rough estimate)
Brechungsindex	1.6440 (estimate)
Lagerbedingungen	2-8°C
Aggregatzustand	Solid
pKa (Säurekonstante)	pKa 2.29(H2O t = 24.0 I = 0.5 (NaCl)) (Uncertain)
Farbe	White to Off-White
Merck	14,8913
BRN	249133
InChI	1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChIKey	QPPBRPIAZZHUNT-UHFFFAOYSA-N
SMILES	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
CAS Datenbank	127-79-7(CAS DataBase Reference)
NIST chemische Informationen	Sulfamerazine(127-79-7)
EPA chemische Informationen	Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)- (127-79-7)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.WarningH315 (94.1%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Sulfamerazine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Weitere Sicherheitsinformationen	IMAP assessments - Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-: Human health tier I assessment
Hazard Classes and Categories	Skin Irrit. 2 (94.1%)
F	10
Wassergefährdungsklasse (WGK)	2
TSCA-Inventar-Status	TSCA listed
Zollcode	2935904000
RTECS-Nr.	WP0750000
R-Sätze (R)	36/37/38
Toxizität	LD50 oral in mouse: 25gm/kg
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36/37
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral