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기본 정보
- CAS
1019206-88-2- 표준 SMILES
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.O- InChIKey
ZOPOQLDXFHBOIH-UHFFFAOYSA-N- 분자식
- C21H17ClF4N4O4
- 평균 분자량
- 500.8 g/mol
- 단동위원소 질량
- 500.08744558
개요
Regorafenib hydrate is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.
이름 및 식별자
- 우선 이름
- Regorafenib Monohydrate
- IUPAC
- 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
- 영어명
- Regorafenib monohydrate
- 분자식
- C21H17ClF4N4O4
- 분자량
- 500.83
이름 및 동의어
regorafenib monohydrateRefChem:579121019206-88-2Regorafenib hydrateRegorafenib (monohydrate)MFCD17170366Regorafenib hydrate [JAN]4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrate4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-n-methylpyridine-2-carboxamide;hydrateRegorafenib (BAY-734506) MonohydrateAC-25914
이름 더 보기
Refined Sunflower OilRegorafenib H2ORegfini hydrateRegfenib monohydrateRegorafenib (200 mg)BAY 73-4506 MonohydrateRegorafenibhydrate USP/EP/BP
Stivarga (TN)Regorafenib hydrate (JAN)D101374-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrate4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1)Q271370754-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate4-{4-[({[4-chloro-3-(trifluoromethyl)-phenyl]amino}carbonyl)amino]-3-fluorophenoxy}-N-methylpyridine-2-carboxamide monohydrate
물성
구조 계산 물성보충 중
- 극성 표면적
- 93.4 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 686
물리화학적 성질
- 저장 조건
- 2 · 2-8°C
- 용해도
- 25.05 mg/mL · ≥25.05 mg/mL in DMSO; insoluble in H2O
- 물리적 상태
- 고체
- 색상
- Light yellow to orange
- InChI
- 1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2
- InChIKey
- ZOPOQLDXFHBOIH-UHFFFAOYSA-N
- SMILES
- O(C1C=CC(NC(=O)NC2C=CC(Cl)=C(C(F)(F)F)C=2)=C(F)C=1)C1=CC=NC(C(=O)NC)=C1.O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H360Df (33.3%): May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]
P203, P260, P263, P264, P270, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesRepr. 1B (33.3%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Repr. 2STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Regorafenib monohydrate (BAY 73-4506) is an orally active and potent multi-targeted receptor tyrosine kinase inhibitor with potent anti-tumour and anti-angiogenic activity. It is approved for the treatment of metastatic colorectal cancer, advanced gastrointestinal mesenchymal stromal tumours and hepatocellular carcinoma.
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