설파메라진

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

식별자 및 물리적 특성

CAS No.	127-79-7
분자식	C11H12N4O2S
평균 분자량	264.31 g/mol
단동위원소 질량	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
현지명	설파메라진

XLogP	0.1
극성 표면적	106
수소 결합 공여자 수	2
수소 결합 수용자 수	6
회전 가능 결합 수	3
무거운 원자 수	18
형식 전하	0
복잡도	360
의약품	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> AntibioticsPharmaceuticals -> Antibiotics (Sulfonamide)
SpringerMaterials Properties	Fusion temperature
LogP(분배 계수)	0.14
용해도	3.04e-01 g/LDMSO(약간 용해됨), 메탄올(약간 용해됨)
Human Drugs	FDA approved drugs -> Active ingredient
Animal Drugs	Active Ingredients (Sulfamerazine) -> FDA GreenbookPharmaceuticals -> Animal Drugs -> Approved in Taiwan
녹는점	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]-
끓는 점	519.1±52.0 °C(Predicted)
밀도	1.3364 (rough estimate)
굴절률	1.6440 (estimate)
저장 조건	2-8°C
물리적 상태	Solid
pKa(산도 계수)	pKa 2.29(H2O t = 24.0 I = 0.5 (NaCl)) (Uncertain)
색상	흰색에서 황백색까지
용해도	202mg/L(20℃)
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
NIST	Sulfamerazine(127-79-7)
EPA	Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)- (127-79-7)

White Solid

GHS 분류	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.
규제 정보	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.
기타 안전 정보	IMAP assessments - Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-: Human health tier I assessment
Hazard Classes and Categories	Skin Irrit. 2 (94.1%)
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
RTECS 번호	WP0750000
독성	LD50 oral in mouse: 25gm/kg
관세 코드	2935904000
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36/37
기존화학 물질	KE-01478
F 고인화성물질	10
위험 등급	Acute Tox. 4 Oral
저장 분류	11 - Combustible Solids

Chemical structure: sulfonamide