기본 정보
- 표준 SMILES
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1- InChIKey
QPPBRPIAZZHUNT-UHFFFAOYSA-N- 분자식
- C11H12N4O2S
- 평균 분자량
- 264.31 g/mol
- 단동위원소 질량
- 264.06809662
개요
Sulfamerazine is a sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent and a drug allergen. It is a sulfonamide, a member of pyrimidines and a sulfonamide antibiotic. It is functionally related to a sulfanilamide.
이름 및 식별자
- 우선 이름
- Sulfamerazine
- IUPAC
- 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
- 현지명
- 설파메라진
- 영어명
- Sulfamerazine
- 분자식
- C11H12N4O2S
- 분자량
- 264.3
이름 및 동의어
sulfamerazine127-79-7SulphamerazineSulfamethyldiazineMesulfa4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamidePercoccideBenzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-SeptacilSeptosylSolumedin2-Sulfa-4-methylpyrimidine
이름 더 보기
설파메라진SMIA-310rp2632DEBENAL2643-RPMebacidRomezinRP 2632
N-(4-Methyl-2-pyrimidyl)sulfanilamide2-(Sulfanilamido)-4-methylpyrimidine2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamideDTXSID0023612(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin4-amino-N-(4-methylpyrimidin-2-yl)benzene-1-sulfonamideUR1SAB295F
데이터베이스 식별자
- CAS
127-79-7- PubChem CID
- 5325
- DTXSID
DTXSID0023612- ChEMBL
CHEMBL438- ChEBI
CHEBI:102130- UNII
- UR1SAB295F
- EC Number
- 204-866-2
- Nikkaji
- J5.402J
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 360
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Antibiotics
Pharmaceuticals -> Antibiotics (Sulfonamide)
SpringerMaterials PropertiesFusion temperature
LogP0.14
Solubility3.04e-01 g/L
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Animal Drugs
Active Ingredients (Sulfamerazine) -> FDA Greenbook
Pharmaceuticals -> Animal Drugs -> Approved in Taiwan
Melting Point236 °C
Physical DescriptionSolid
Collision Cross Section
156.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
154.8 Ų [M+H]+ [CCS Type: TW]
168.3 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
155.14 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
161.33 Ų [M-H]-
물리화학적 성질
- 녹는점
- 234 · 234-238°C
- 끓는 점
- 519.1 · 519.1±52.0 °C(Predicted)
- 밀도
- 1.3364 · 1.3364 (rough estimate)
- 굴절률
- 1.644 · 1.6440 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 2.29 · pKa 2.29(H2O t = 24.0 I = 0.5 (NaCl)) (Uncertain)
- 색상
- 흰색에서 황백색까지
- 수용성
- 202 mg/L · 202mg/L(20℃)
- Merck
- 14 · 14,8913
- BRN
- 249133 · 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
- 4 · Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)- (127-79-7)
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.
Warning
H315 (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.
유해성 정보
Regulatory InformationSulfamerazine: 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.
Other Safety InformationIMAP assessments - Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (94.1%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- WP0750000
- 독성
- LD50 oral in mouse: 25gm/kg
- HS 번호
- 2935904000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- 기존화학 물질
- KE-01478
- F 고인화성물질
- 10
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
D - Dermatologicals
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
QD - Dermatologicals
PharmacodynamicsSulfonamides act as competitive inhibitors of the enzyme dihydropteroate synthetase (DHPS), an enzyme involved in folate synthesis in bacteria.
Mechanism of Action
Sulfamerazine is a sulfonamide drug that inhibits bacterial synthesis of dihydrofolic acid by competing with para-aminobenzoic acid (PABA) for binding to dihydropteroate synthetase (dihydrofolate synthetase). Sulfamerazine is bacteriostatic in nature. Inhibition of dihydrofolic acid synthesis decreases the synthesis of bacterial nucleotides and DNA.
Metabolism/MetabolitesSulfamerazine has known human metabolites that include N(4)-Acetylsulfamerazine.
MeSH Pharmacological ClassificationSubstances that inhibit the growth or reproduction of BACTERIA.
Absorption, Distribution and ExcretionRapidly absorbed following oral administration.
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Animal Drugs -> FDA Approved Animal Drug Products (Green Book) -> Active Ingredients
Pharmaceuticals -> Animal Drugs -> Approved in Taiwan
General Manufacturing InformationBenzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-: INACTIVE
응용 분야
일반 설명Chemical structure: sulfonamide
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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추가 설명
정의ChEBI: A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position.
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