3-Methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
기본 정보
- CAS
208401-20-1- 표준 SMILES
Cc1nocc1C(=O)Nc1ccc(C(F)(F)F)cc1- InChIKey
SNUBGILHVSSQAY-UHFFFAOYSA-N- 분자식
- C12H9F3N2O2
- 평균 분자량
- 270.21 g/mol
- 단동위원소 질량
- 270.06161202
이름 및 식별자
- 우선 이름
- 3-Methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide
- IUPAC
- 3-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
- 영어명
- 5-DesMethyl-3-Methyl LeflunoMide
- 분자식
- C12H9F3N2O2
- 분자량
- 270.21
이름 및 동의어
208401-20-13-Methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamideLeflunomide impurity E [EP]1L493ZB2GUUNII-1L493ZB2GU4-Isoxazolecarboxamide, 3-methyl-N-(4-(trifluoromethyl)phenyl)-DTXSID001749573-Methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamideLEFLUNOMIDE IMPURITY E [EP IMPURITY]LEFLUNOMIDE IMPURITY E (EP IMPURITY)Leflunomide impurity ERefChem:94818
이름 더 보기
Teriflunomide Impurity3-methyl-N-(4-(trifluoromethyl)Teriflunomide Isoxazole Impurity3-Methyl-N-[4-(trifluoromethyl)phenLeflunomide Impurity 5(Leflunomide EP Impurity E)Leflunomide EP Impurity E (TeriflunomideImpurity 1)Leflunomide Impurit Ⅲ:5-DesMethyl-3-Methyl LeflunoMideLeflunomide Impurit Ⅲ:5-DesMethyl-3-Methyl LeflunoMideLeflunomide EP Impurity E (5-Desmethyl-3-methyl Leflunomide)
DTXCID10974485-Desmethyl-3-methyl LeflunomideLeflunomide EP Impurity E3-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide3-Methyl-N-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide; Leflunomide Imp. E (EP); Leflunomide Impurity Eorb3214377SCHEMBL3670697Q27252565
데이터베이스 식별자
- CAS
208401-20-1- PubChem CID
- 9860220
- DTXSID
DTXSID00174957- UNII
- 1L493ZB2GU
- EC Number
- 642-275-5
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 55.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 327
물리화학적 성질
- 녹는점
- 140 · 140-145°C
- 끓는 점
- 287.2 · 287.2±40.0 °C(Predicted)
- 밀도
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.45 · 11.45±0.70(Predicted)
- 색상
- 라이트 베이지부터 라이트 브라운까지
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
화학 및 산업
응용 분야
용도5-Desmethyl-3-methyl Leflunomide (Leflunomide EP Impurity E) is the 3-methyl-isomer of Leflunomide (L322750), as a poisonous impurity.
관련 반응
2건
화합물 노트
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