3-[(TERT-BUTOXYCARBONYL)아미노]바이사이클로[1.1.1]펜탄-1-카복실산
3-(Tert-butoxycarbonylamino)bicyclo(1.1.1)pentane-1-carboxylic acid
기본 정보
- CAS
303752-38-7- 표준 SMILES
CC(C)(C)OC(=O)NC12CC(C(=O)O)(C1)C2- InChIKey
CKXLBAVWWJDBHS-UHFFFAOYSA-N- 분자식
- C11H17NO4
- 평균 분자량
- 227.26 g/mol
- 단동위원소 질량
- 227.11575802
이름 및 식별자
- 우선 이름
- 3-(Tert-butoxycarbonylamino)bicyclo(1.1.1)pentane-1-carboxylic acid
- IUPAC
- 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
- 현지명
- 3-[(TERT-BUTOXYCARBONYL)아미노]바이사이클로[1.1.1]펜탄-1-카복실산
- 영어명
- 3-[(tert-Butoxycarbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
- 분자식
- C11H17NO4
- 분자량
- 227.26
이름 및 동의어
303752-38-73-(tert-Butoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylic acid3-(Tert-butoxycarbonylamino)bicyclo(1.1.1)pentane-1-carboxylic acidRefChem:496199836-667-73-{[(tert-butoxy)carbonyl]amino}bicyclo[1.1.1]pentane-1-carboxylic acid3-(Boc-amino)bicyclo[1.1.1]pentane-1-carboxylic acid3-((tert-Butoxycarbonyl)amino)bicyclo[1.1.1]pentane-1-carboxylic acid3-[(tert-butoxycarbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acidMFCD099717153-(Boc-amino)-bicyclo[1.1.1]pentane-1-carboxylic acid3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
이름 더 보기
3-[(TERT-BUTOXYCARBONYL)아미노]바이사이클로[1.1.1]펜탄-1-카복실산170426Boc-NH-BCP-COOH3-[(TERT-BUTOXYCARBONYL)AMINO]BICYCLO[1.1.1]PENN-Boc-3-aminobicyclo[1.1.1]pentane-1-carboxylic acid3-Aminobicyclo[1.1.1]pentane-1-carboxylicacid,N-BOCprotectedBicyclo[1.1.1]pentane-1-carboxylic acid,3-[[(1,1-dimethyleth...3-[[(1,1-Dimethylethoxy)carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(Boc-amino)-bicyclo-[1.1.1]pentane-1-carboxylic acid3-([(tert-Butoxy)carbonyl]amino)bicyclo[1.1.1]pentane-1-carboxylic acidSCHEMBL18038894DMA75238AKOS025290722CS-W000155GS-8015
데이터베이스 식별자
- CAS
303752-38-7- PubChem CID
- 12085063
- EC Number
- 836-667-7
- Nikkaji
- J1.408.200J
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 75.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 336
물리화학적 성질
- 녹는점
- 172 °C · 172 °C (decomp)(Solv: ethyl ether (60-29-7))
- 끓는 점
- 370.4 · 370.4±41.0 °C(Predicted)
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.69 · 4.69±0.40(Predicted)
- 색상
- 흰색에서 노란색으로
- InChI
- InChI=1S/C11H17NO4/c1-9(2,3)16-8(15)12-11-4-10(5-11,6-11)7(13)14/h4-6H2,1-3H3,(H,12,15)(H,13,14)
- InChIKey
- CKXLBAVWWJDBHS-UHFFFAOYSA-N
- SMILES
- C12(C(O)=O)CC(NC(OC(C)(C)C)=O)(C1)C2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
안전 데이터
- HS 번호
- 2922390090
화학 및 산업
응용 분야
용도3-(Boc-amino)bicyclo[1.1.1]pentane-1-carboxylic Acid is used as an intermediate for preparation of heteroaryldihydropyrimidine derivatives which are applied for treatment of hepatitis B infections
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