기본 정보
- CAS
30544-47-9- 표준 SMILES
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1- InChIKey
XILVEPYQJIOVNB-UHFFFAOYSA-N- 분자식
- C18H18F3NO4
- 평균 분자량
- 369.3 g/mol
- 단동위원소 질량
- 369.11879254
개요
2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester is a benzoate ester.
이름 및 식별자
- 우선 이름
- Etofenamate
- IUPAC
- 2-(2-hydroxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
- 영어명
- Etofenamate
- 분자식
- C18H18F3NO4
- 분자량
- 369.33
이름 및 동의어
ETOFENAMATE30544-47-92-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoateEtofenamatoBay d 1107EtofenamatumTVX485WHR-5020DTXSID2045448TVX-485BAY-D-1107KZF0XM66JC
이름 더 보기
esterEtofenamateEtofenamateReuMonTV-485RheumonCS-1431BayrogelEtofenate
BAYD-11072-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoateBenzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester2-(2-Hydroxyethoxy)ethyl-N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilateBenzoic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(2-hydroxyethoxy)ethyl esterDTXCID0025448TraumonBAYRO
데이터베이스 식별자
- CAS
30544-47-9- PubChem CID
- 35375
- DTXSID
DTXSID2045448- ChEMBL
CHEMBL1451633- ChEBI
CHEBI:94731- UNII
- KZF0XM66JC
- EC Number
- 250-231-8
- Nikkaji
- J20.314I
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 67.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 433
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products
물리화학적 성질
- 녹는점
- 25 °C · 25°C
- 끓는 점
- 1 · bp.001 130-135°
- 밀도
- 1.2866 · 1.2866 (estimate)
- 굴절률
- 25 · nD25 1.564
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 물에 거의 녹지 않으며, 에탄올(96%) 및 에틸 아세테이트와 섞입니다.
- 산도 계수 (pKa)
- 14.32 · 14.32±0.10(Predicted)
- 물리적 상태
- Oil
- 색상
- Light yellow to yellow
- 안정성
- 감광성
- 주요 응용
- 의약품(소분자)
- InChI
- InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
- InChIKey
- XILVEPYQJIOVNB-UHFFFAOYSA-N
- SMILES
- C(OCCOCCO)(=O)C1=CC=CC=C1NC1=CC=CC(C(F)(F)F)=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 31 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Other Safety InformationIMAP assessments - Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- WGK 3
- ridadr
- UN2810 - class 6.1 - PG 3 - EHS - Toxic, liquids, organic, n.o.s., HI: all
- 독성
- LD50 in male, female rats (mg/kg): 292, 470 orally; 140, 226 i.v.; 373, 397 i.p.; 643, 568 s.c. (Jacobi)
- 기존화학 물질
- KE-34257
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
ATC Code
M02AA06
M - Musculo-skeletal system
QM - Musculo-skeletal system
Mechanism of ActionEtofenamate is a topical NSAID that reduces inflammation and pain by inhibiting the cyclooxygenase (COX) pathway and reducing prostaglandin synthesis (non-selective COX inhibition reported).
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
용도 및 제조
UsesUse (kg; approx.) in Germany (2009): >500
응용 분야
용도As a histamine H1 -receptor antagonist, Etofenamate can be used as anti-inflammatory;cyclooxygenase inhibitor and medication used to alleviate joint and muscle pain.
상·하류 제품 정보
상류 원료
공급사100 곳
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…