기본 정보
- CAS
641571-11-1- 표준 SMILES
Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1- InChIKey
WWTGXYAJVXKEKL-UHFFFAOYSA-N- 분자식
- C11H10F3N3
- 평균 분자량
- 241.21 g/mol
- 단동위원소 질량
- 241.08268198
이름 및 식별자
- 우선 이름
- 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
- IUPAC
- 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
- 영어명
- 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
- 분자식
- C11H10F3N3
- 분자량
- 241.21
이름 및 동의어
641571-11-13-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline5LLI0Q7APPEC 688-269-6DTXSID10475604NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY A [EP IMPURITY]BENZENAMINE, 3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY A (EP IMPURITY)RefChem:493273DTXCID10426414688-269-63-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
이름 더 보기
Nilotinib Related Compound A2-Methyl NTB AmineNILOTINIB IMPURITY 24Nilotinib EP Impurity ANilotinib Intemediate 1Nilotinib Amino ImpurityNilotinib??Intermediates?ANilotinib genotoxic impurity 1Nilotinib Hydrochloride Monohydrate Impurity ANilotinib Impurity 15(Nilotinib EP Impurity A)
MFCD11846236Benzenamine, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline3-(4-Methyl-1-imidazolyl)-5-(trifluoromethyl)anilineSCHEMBL1505804CHEMBL50801623-(4-METHYL-IMIDAZOL-1-YL)-5-TRIFLUOROMETHYL-PHENYLAMINEBDBM50584383
데이터베이스 식별자
- CAS
641571-11-1- PubChem CID
- 12002825
- DTXSID
DTXSID10475604- ChEMBL
CHEMBL5080162- UNII
- 5LLI0Q7APP
- EC Number
- 688-269-6
- Nikkaji
- J3.048.821K
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 43.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 269
실험 및 물리화학적 성질
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
물리화학적 성질
- 녹는점
- 124 · 124-126°C
- 끓는 점
- 372.14 ℃[at · 372.14℃[at 101 325 Pa]
- 밀도
- 1.35 · 1.35
- 증기압
- 0 Pa · 0Pa at 25℃
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- powder to crystal
- 색상
- White to Light gray to Light yellow
- 수용성
- 228.6 mg/L · 228.6mg/L at 25℃
- InChI
- InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
- InChIKey
- WWTGXYAJVXKEKL-UHFFFAOYSA-N
- SMILES
- C1(N2C=C(C)N=C2)C=C(N)C=C(C(F)(F)F)C=1
- LogP
- 2.42 · 2.42
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 08-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19408
Hazard Classes and CategoriesAcute Tox. 3 (66.7%)
안전 데이터
- wgk
- WGK 3
- ridadr
- 2811
- HS 번호
- 2933299090
- risk_code
- 41
- safety_code
- 26-39
- 포장분류
- Ⅲ
- 위험 등급
- 6.1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
개요3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline is a pharmaceutical intermediate component used in the preparation of Nilotinib for the treatment of a variety of leukaemias, including chronic myeloid leukaemia (CML).
용도Intermediate in the preparation of Nilotinib.
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