tert-Butyl 4-oxopiperidine-1-carboxylate
기본 정보
- CAS
79099-07-3- 표준 SMILES
CC(C)(C)OC(=O)N1CCC(=O)CC1- InChIKey
ROUYFJUVMYHXFJ-UHFFFAOYSA-N- 분자식
- C10H17NO3
- 평균 분자량
- 199.25 g/mol
- 단동위원소 질량
- 199.1208434
이름 및 식별자
- 우선 이름
- tert-Butyl 4-oxopiperidine-1-carboxylate
- IUPAC
- tert-butyl 4-oxopiperidine-1-carboxylate
- 영어명
- N-(tert-Butoxycarbonyl)-4-piperidone
- 분자식
- C10H17NO3
- 분자량
- 199.25
이름 및 동의어
tert-Butyl 4-Oxopiperidine-1-carboxylateRefChem:894119616-664-579099-07-31-Boc-4-piperidoneN-Boc-4-piperidonen-(tert-butoxycarbonyl)-4-piperidone1-Boc-4-piperidinone1-t-boc-4-piperidoneBoc-4-piperidonen-tert-butoxycarbonyl-4-piperidone1-boc-piperidin-4-one
이름 더 보기
N-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE
MFCD001518001-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-oxopiperidinecarboxylatetert-Butyl 4-oxo-1-piperidinecarboxylate1-(TERT-BUTOXYCARBONYL)-4-OXOPIPERIDINE
데이터베이스 식별자
- CAS
79099-07-3- PubChem CID
- 735900
- DTXSID
DTXSID60352875- UNII
- KEX4ZX3CGQ
- EC Number
- 616-664-5
- Nikkaji
- J305.985E
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 46.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 232
실험 및 물리화학적 성질
DrugsDEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related
물리화학적 성질
- 녹는점
- 73 · 73-77 °C (lit.)
- 끓는 점
- 336.77 °C · 336.77°C (rough estimate)
- 밀도
- 1.1249 · 1.1249 (rough estimate)
- 굴절률
- 1.461 · 1.4610 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- -1.58 · -1.58±0.20(Predicted)
- 색상
- 흰색에서 약간 노란색
- 수용성
- 약간 용해됨
- BRN
- 3650236 · 3650236
- InChI
- InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
- InChIKey
- ROUYFJUVMYHXFJ-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(=O)CC1
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.
Warning
H302 (30.8%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 13 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
REACH registered substance: tert-butyl 4-oxopiperidine-1-carboxylate (EC: 616-664-5)
Hazard Classes and CategoriesAcute Tox. 4 (30.8%)
안전 데이터
- wgk
- 3
- HS 번호
- 29333990
- risk_code
- 36/38-22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 37/39-26-36-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
DEA Listed Chemicals
1-boc-4-piperidone (tert-butyl 4-oxopiperidine-1-carboxylate) and its salts
A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)
응용 분야
용도1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.
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