기본 정보
- CAS
179321-49-4- 표준 SMILES
CC(C)(C)OC(=O)NC1CCC(=O)CC1- InChIKey
WYVFPGFWUKBXPZ-UHFFFAOYSA-N- 분자식
- C11H19NO3
- 평균 분자량
- 213.27 g/mol
- 단동위원소 질량
- 213.13649347
이름 및 식별자
- 우선 이름
- tert-butyl N-(4-oxocyclohexyl)carbamate
- IUPAC
- tert-butyl N-(4-oxocyclohexyl)carbamate
- 영어명
- 4-N-Boc-aminocyclohexanone
- 분자식
- C11H19NO3
- 분자량
- 213.27
이름 및 동의어
tert-butyl N-(4-oxocyclohexyl)carbamateRefChem:896166672-405-6179321-49-4N-4-Boc-aminocyclohexanonetert-Butyl (4-oxocyclohexyl)carbamate4-N-Boc-Aminocyclohexanone4-(boc-amino)cyclohexanonetert-butyl 4-oxocyclohexylcarbamateMFCD00798168Carbamic acid, N-(4-oxocyclohexyl)-, 1,1-dimethylethyl ester(4-oxocyclohexyl)carbamic acid tert-butyl ester
이름 더 보기
BOC-4-AMINOCYCLOHEXANONE4-N-Boc-Aminocyclohexanone44-N-BOC-4-AMINOCYCLOHEXANONEN-T-BOC-4-AMINOCYCLOHEXANONE
(4-oxo-cyclohexyl)-carbamic acid tert-butyl ester4-(N-BOC-AMINO)CYCLOHEXANONE4-(TERT-BUTOXYCARBONYLAMINO)CYCLOHEXANONEN-Boc-4-Aminocyclohexanone1,1-dimethylethyl (4-oxocyclohexyl)carbamateF2167-1221(tert-butoxy)-N-(4-oxocyclohexyl)carboxamidetert-butyl(4-oxocyclohexyl)carbamate
데이터베이스 식별자
- CAS
179321-49-4- PubChem CID
- 1512535
- DTXSID
DTXSID30363711- ChEMBL
CHEMBL4925068- UNII
- MES9E9C4NR
- EC Number
- 672-405-6
- Nikkaji
- J2.234.040I
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 55.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 245
물리화학적 성질
- 녹는점
- 114 · 114-118℃
- 끓는 점
- 335.9 · 335.9±31.0 °C(Predicted)
- 밀도
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 12.19 · 12.19±0.20(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8H,4-7H2,1-3H3,(H,12,14)
- InChIKey
- WYVFPGFWUKBXPZ-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NC1CCC(=O)CC1
안전 및 규제
GHS 분류
GHS Classification
Warning
H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory.；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 CategoriesAquatic Acute 1 (95.2%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- HS 번호
- 29242990
- risk_code
- 36/37/38-50
- hazard_code
- Xi,N
- safety_code
- 26-36/37/39-61
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Aquatic Acute 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-N-Boc-aminocyclohexanone is a chemical that inhibits the proliferation of cancer cells in vitro. It also has an antiproliferative effect on fibroblast cells, which may be due to its ability to inhibit protein synthesis and induce cell death by apoptosis.It can also be used for the preparation of photoresponsive polymers that are used in drug delivery systems.
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