기본 정보
- CAS
123367-26-0- 표준 SMILES
CN(C)/C=C/C(=O)c1cccnc1- InChIKey
MZLRFUCMBQWLNV-FNORWQNLSA-N- 분자식
- C10H12N2O
- 평균 분자량
- 176.21 g/mol
이름 및 식별자
- 우선 이름
- 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one
- IUPAC
- (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
- 영어명
- (2E)-3-(Dimethylamino)-1-(3-pyridyl)prop-2-en-1-one
- 분자식
- C10H12N2O
- 분자량
- 176.22
이름 및 동의어
123367-26-0(E)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one(2E)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one3-Dimethylamino-1-(3-pyridyl)-2-propen-1-oneDTXSID501259390RefChem:501083DTXCID001690105611-255-8831-743-655314-16-41-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-oneMFCD00115180
이름 더 보기
Imatinib impurity JIrutinib Impurity A(E)-3-(dimethylamino)Imatinib EP impuritiesAImatinib Mesilate Impurity AImatinib Mesilate EP Impurity ANilotinib Impurity 16 (Imatinib EP Impurity A)Imatinib EP Impurity A (Nilotinib Impurity 16)(E)-3-(Dimethylamino)-1-(3-pyridyl)-2-propen-1-one
Imatinib EP Impurity A3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one2-propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (2E)-(2E)-3-(dimethylamino)-1-(3-pyridyl)prop-2-en-1-one2-(Dimethylamino)vinyl 3-Pyridyl Ketone3-dimethylamino-1-pyridin-3-yl-propenoneMD6L0C82BN(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
데이터베이스 식별자
- CAS
123367-26-0、55314-16-4- PubChem CID
- 5369165
- UNII
- MD6L0C82BN
- EC Number
- 611-255-8、831-743-6
- Nikkaji
- J1.223.818E、J3.562.572K
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 33.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 199
물리화학적 성질
- 녹는점
- 113 ℃ · 113℃
- 끓는 점
- 281 ℃ · 281℃
- 밀도
- 1.07 · 1.070
- 인화점
- 124 ℃ · 124℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.74 · 4.74±0.70(Predicted)
- 색상
- 진한 갈색에서 매우 진한 갈색까지
- 주요 응용
- 의약품(소분자)
- InChI
- InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+
- InChIKey
- MZLRFUCMBQWLNV-FNORWQNLSA-N
- SMILES
- C(C1=CC=CN=C1)(=O)/C=C/N(C)C
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory InformationStatus: Active Update: 27-10-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6628
Hazard Classes and Categories
Acute Tox. 4 (50%)
Acute Tox. 4 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
응용 분야
용도(2E)-3-(Dimethylamino)-1-(3-pyridyl)prop-2-en-1-one acts as a reagent for the synthesis of oxindole-linked indolyl-pyrimidine derivatives which are potential cytotoxic agents.
상·하류 제품 정보
상류 원료
공급사91 곳
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