2-브로모-1-(1-Boc-피페리딘-4-일)에타논
tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate
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기본 정보
- CAS
301221-79-4- 표준 SMILES
CC(C)(C)OC(=O)N1CCC(C(=O)CBr)CC1- InChIKey
HYRSGTXIVIMOOX-UHFFFAOYSA-N- 분자식
- C12H20BrNO3
- 평균 분자량
- 306.2 g/mol
- 단동위원소 질량
- 305.06266
이름 및 식별자
- 우선 이름
- tert-Butyl 4-(2-Bromoacetyl)piperidine-1-carboxylate
- IUPAC
- tert-butyl 4-(2-bromoacetyl)piperidine-1-carboxylate
- 현지명
- 2-브로모-1-(1-Boc-피페리딘-4-일)에타논
- 영어명
- 2-bromo-1-(1-Boc-piperidin-4-yl)ethanone
- 분자식
- C12H20BrNO3
- 분자량
- 306.2
이름 및 동의어
TERT-BUTYL 4-(2-BROMOACETYL)PIPERIDINE-1-CARBOXYLATERefChem:893636874-634-9301221-79-41-Boc-4-(2-bromoacetyl)piperidine2-BROMO-1-(1-BOC-PIPERIDIN-4-YL)ETHANONEMFCD11975555tert-butyl 4-(bromoacetyl)piperidine-1-carboxylateTERT-BUTYL4-(2-BROMOACETYL)PIPERIDINE-1-CARBOXYLATE1-Piperidinecarboxylic acid, 4-(bromoacetyl)-, 1,1-dimethylethyl esterSCHEMBL1002397tert-Butyl 4-(2-bromoacetyl)-piperidine-1-carboxylate
이름 더 보기
2-브로모-1-(1-Boc-피페리딘-4-일)에타논tert-Butyl 4-(2-bromoacetyl)1-Boc-4-(2-broMo-acetyl)-piperidine4-(2-bromoacetyl)piperidine-1-carboxylate4-BroMoacetyl-1-(t-butoxycarbonyl)piperidine4-(2-BroMo-acetyl)-piperidine-1-carboxylic acid tert-butyl ester4-(2-Bromoacetyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester1-Piperidinecarboxylic acid, 4-(2-bromoacetyl)-, 1,1-dimethylethyl ester
DTXSID60592693HYRSGTXIVIMOOX-UHFFFAOYSA-NBMA22179AKOS015949196AB65079CS-W001527DS-16337SY037904
데이터베이스 식별자
- CAS
301221-79-4- PubChem CID
- 18187487
- DTXSID
DTXSID60592693- EC Number
- 874-634-9
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 46.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 291
물리화학적 성질
- 끓는 점
- 368 ℃ · 368℃
- 밀도
- 1.336 · 1.336
- 인화점
- 176 ℃ · 176℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 산도 계수 (pKa)
- -2.47 · -2.47±0.40(Predicted)
- InChI
- InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h9H,4-8H2,1-3H3
- InChIKey
- HYRSGTXIVIMOOX-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(C(CBr)=O)CC1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302+H332 (33.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)
안전 데이터
- HS 번호
- 2933399990
화학 및 산업
상·하류 제품 정보
상류 원료
관련 반응
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