3-Oxo-azetidine-1-carboxylic acid tert-butyl ester

HCID 1519404

기본 정보

CAS
398489-26-4
표준 SMILES
CC(C)(C)OC(=O)N1CC(=O)C1
InChIKey
VMKIXWAFFVLJCK-UHFFFAOYSA-N
분자식
C8H13NO3
평균 분자량
171.19 g/mol
단동위원소 질량
171.08954328

이름 및 식별자

우선 이름
3-Oxo-azetidine-1-carboxylic acid tert-butyl ester
IUPAC
tert-butyl 3-oxoazetidine-1-carboxylate
영어명
1-Boc-3-azetidinone
분자식
C8H13NO3
분자량
171.19

이름 및 동의어

Tert-butyl 3-oxoazetidine-1-carboxylate3-OXO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERRefChem:504690627-725-01-Boc-3-azetidinone398489-26-4MFCD018617411-(tert-Butoxycarbonyl)-3-azetidinoneC8H13NO31-BOC-3-OXO-AZETIDINEN-Boc-3-oxoazetidineT-BUTYL 3-OXOAZETIDINE-1-CARBOXYLATE
이름 더 보기
N-Boc-Azetidin-3-onetert-Butyl 3-OxBaricitinib-0111-Boc azitidoneCAS:398489-26-4N-boc-3-azetidine
1-Azetidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester3-oxoazetidine-1-carboxylic acid tert-butyl ester1-TERT-BUTOXYCARBONYL-3-AZETIDINONE1-Boc-azetidin-3-onetert-butyl 3-oxoazetidinecarboxylateN-Boc-3-azetidinone1-Boc-azetidine-3-onetert-Butyl-3-oxoazetidine-1-carboxylate

데이터베이스 식별자

CAS
398489-26-4
PubChem CID
1519404
DTXSID
DTXSID90364022
EC Number
627-725-0
Nikkaji
J1.185.783C

물성

구조 계산 물성

XLogP
0.8
극성 표면적
46.6 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
12

물리화학적 성질

녹는점
47 · 47-51 °C
끓는 점
251.3 · 251.3±33.0 °C(Predicted)
밀도
1.174 · 1.174±0.06 g/cm3(Predicted)
인화점
102 °C · 102 °C
저장 조건
2 · Inert atmosphere,2-8°C
용해도
클로로포름(소량으로 용해), 디클로로메탄(약간 용해됨)

화학적 성질

White to light brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 28-07-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7396
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk
3
ridadr
UN 3335
HS 번호
29339900
risk_code
22-37/38-41
hazard_code
Xi,Xn
safety_code
26-39

화학 및 산업

응용 분야 · 2건

용도1-Boc-3-azetidinone can be used for the preparation of antibacterial aminoglycoside analogs.

용도tert-Butyl 3-oxoazetidine-1-carboxylate(1-Boc-3-azetidinone) is a currently common organic intermediate. It is a key intermediate for preparing various medicaments. It can be used for preparing Janus kinase 3(JAKS), which is a useful target for immunosuppression and transplant rejection, and can be used for treating inflammatory disorders, autoimmune disorders, cancer and other diseases; also useful in the preparation of a second class of HCV protease inhibitors useful in the treatment of HCV genotype 1 infection; can also be used for preparing novel aminoglycoside compounds with antibacterial activity; bicyclic himbacine (himbacine) derivatives can be prepared which are useful as antagonists of the protease activated receptor-1 (PAR-1) and are predicted to be cannabis (CB2) receptor inhibitors, useful for the treatment of secondary prevention of Acute Coronary Syndrome (ACS), myocardial infarction or thrombotic stroke or peripheral arterial disease; bicyclic azacyclobenzylamine derivatives, such as pyridopyrimidines, can be prepared that modulate the activity of phospho-inositol 3-kinase (P13K) and are useful in the treatment of diseases associated with P13K, including, for example, inflammatory disorders, immune-based disorders, cancer, and other diseases.

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
安徽建竹生物科技有限公司15855184105 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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