기본 정보
- CAS
215790-29-7- 표준 SMILES
CC(C)(C)OC(=O)NC1CCC(CC=O)CC1- InChIKey
OPGBSEXLSWYFOR-UHFFFAOYSA-N- 분자식
- C13H23NO3
- 평균 분자량
- 241.33 g/mol
- 단동위원소 질량
- 241.1677936
이름 및 식별자
- 우선 이름
- Tert-butyl trans-4-(2-oxoethyl)cyclohexylcarbamate
- IUPAC
- tert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate
- 현지명
- TERT-부틸TRANS-4-(2-옥소에틸)시클로헥실카르바메이트
- 영어명
- Tert-Butyl trans-4-(2-oxoethyl)cyclohexylcarbamate
- 분자식
- C13H23NO3
- 분자량
- 241.33
이름 및 동의어
215790-29-7TERT-BUTYL TRANS-4-(2-OXOETHYL)CYCLOHEXYLCARBAMATE847417-37-2tert-Butyl cis-4-(2-oxoethyl)cyclohexylcarbamatetert-butyl N-[4-(2-oxoethyl)cyclohexyl]carbamate886850-97-1cis-tert-Butyl (4-(2-oxoethyl)cyclohexyl)carbamatetert-Butyl (4-(2-oxoethyl)cyclohexyl)carbamateMFCD03844591MFCD03844592N-[trans-4-(2-Oxoethyl)cyclohexyl]carbamic Acid 1,1-Dimethylethyl Estertert-butyl N-[cis-4-(2-oxoethyl)cyclohexyl]carbamate
이름 더 보기
TERT-부틸TRANS-4-(2-옥소에틸)시클로헥실카르바메이트Cariprazine INTtrans-Boc-2-(4-aminocyclohexyl)acetaldehyde2-[trans-4-(Boc-amino)cyclohexyl]acetaldehydetrans-4-(Boc-aMino)cyclohexaneacetaldehyde, 97%TERT-BUTYL TRANS-4-(2-OXOETHYL)CYCLOHEXYLCACSAMATEtrans tert-butyl (4-(2-oxoethyl)cyclohexyl)carbamatetert-butyl ((1r,4r)-4-(2-oxoethyl)cyclohexyl)carbamate
tert-butyl trans-N-[4-(2-oxoethyl)cyclohexyl]carbamateCarbamic acid,N-[trans-4-(2-oxoethyl)cyclohexyl]-, 1,1-dimethylethyl estertrans-4-(Boc-amino)cyclohexaneacetaldehydetert-Butyl [cis-4-(2-oxoethyl)cyclohexyl]carbamatetert-Butyl (trans-4-(2-oxoethyl)cyclohexyl)carbamatetrans-tert-butyl (4-(2-oxoethyl)cyclohexyl)carbamatetert-butyl ((1s,4s)-4-(2-oxoethyl)cyclohexyl)carbamateTert-butyl [4-(2-oxoethyl)cyclohexyl]carbamate
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 55.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 262
물리화학적 성질
- 끓는 점
- 360.6 · 360.6±11.0 °C(Predicted)
- 밀도
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C, · -20°C, stored under nitrogen
- 용해도
- 난용성(0.41g/L)(25°C).
- 산도 계수 (pKa)
- 12.5 · 12.50±0.40(Predicted)
- InChI
- InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-6-4-10(5-7-11)8-9-15/h9-11H,4-8H2,1-3H3,(H,14,16)/t10-,11-
- InChIKey
- OPGBSEXLSWYFOR-XYPYZODXSA-N
- SMILES
- C(OC(C)(C)C)(=O)N[C@@H]1CC[C@@H](CC=O)CC1
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]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
응용 분야
용도N-[trans-4-(2-Oxoethyl)cyclohexyl]carbamic Acid 1,1-Dimethylethyl Ester, is an intermediate for the synthesis of Cariprazine (C183490), a novel antipsychotic acting on dopamine D3/D2 receptors.
공급사65 곳
重庆欣博曜生物科技有限公司19122915778 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
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