기본 정보
- CAS
16078-35-6- 표준 SMILES
CC(=O)c1ccc2c(c1)CCN2C(C)=O- InChIKey
DDTZNSOMVMYKHA-UHFFFAOYSA-N- 분자식
- C12H13NO2
- 평균 분자량
- 203.24 g/mol
- 단동위원소 질량
- 203.09462866
이름 및 식별자
- 우선 이름
- 1,5-Diacetylindoline
- IUPAC
- 1-(1-acetyl-2,3-dihydroindol-5-yl)ethanone
- 현지명
- 1,5-디아세틸인돌라인
- 영어명
- 1 5-Diacetylindoline 97
- 분자식
- C12H13NO2
- 분자량
- 203.24
이름 및 동의어
1,5-Diacetylindoline16078-35-6DTXSID203909951-(1-acetyl-2,3-dihydro-1h-indol-5-yl)ethanoneRefChem:417168DTXCID70341856625-120-61,1'-(Indoline-1,5-diyl)diethanone1-(1-acetyl-2,3-dihydroindol-5-yl)ethanone1,1'-(Indoline-1,5-diyl)bis(ethan-1-one)1 5-DIACETYLINDOLINE 97MFCD00459527
이름 더 보기
1,5-디아세틸인돌라인15-디아세틸린돌린971 5-Diacetylindoline 971,5-Diacetylindoline 97%Ethanone, 1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-
1-(5-acetyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one1,5-Diacetylindoline, 97%SCHEMBL868561SCHEMBL29446551DDTZNSOMVMYKHA-UHFFFAOYSA-N1-(1-acetylindolin-5-yl)ethanoneAKOS015898088SB64237
데이터베이스 식별자
- CAS
16078-35-6- PubChem CID
- 3280850
- DTXSID
DTXSID20390995- EC Number
- 625-120-6
- Nikkaji
- J514.758A
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 37.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 287
물리화학적 성질
- 녹는점
- 137 · 137-141 °C (lit.)
- 끓는 점
- 471.6 · 471.6±45.0 °C(Predicted)
- 밀도
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.84 · -1.84±0.20(Predicted)
- 물리적 상태
- solid
- InChI
- 1S/C12H13NO2/c1-8(14)10-3-4-12-11(7-10)5-6-13(12)9(2)15/h3-4,7H,5-6H2,1-2H3
- InChIKey
- DDTZNSOMVMYKHA-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCc2cc(ccc12)C(C)=O
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Reactant for α-arylation reactionsReactant for preparation of 5-HT1B receptor antagonistsReactant for synthesis of N-(1-benzo[1,3]dioxol-5-yl)ethyl-, N-[1-(2,3-dihydro-benzofuran-5-yl)ethyl-, and N-[1-(2,3-dihydro-1H-indol-5-yl)ethylacrylamides as KCNQ2 opener agentsReactant for preparation of 1-acyl-7-nitroindolines as L-glutamate photoreleasing agents in cerebellar granule neurons
상·하류 제품 정보
상류 원료
공급사9 곳
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
上海今寅生物科技有限公司021-20986266 18019349802 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
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