기본 정보
- CAS
1073354-70-7- 표준 SMILES
Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1- InChIKey
GNLNGVZPEKSDAR-UHFFFAOYSA-N- 분자식
- C16H27BN2O4
- 평균 분자량
- 322.2 g/mol
- 단동위원소 질량
- 322.20638774
이름 및 식별자
- 우선 이름
- 1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
- IUPAC
- tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
- 현지명
- 1-BOC-3,5-디메틸피라졸-4-보론산피나콜에스테르
- 영어명
- 1-tert-Butoxycarbonyl-3,5-dimethylpyrazole-4-boronic acid, pinacol ester
- 분자식
- C16H27BN2O4
- 분자량
- 322.21
이름 및 동의어
1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazoleRefChem:428692640-499-81073354-70-7tert-Butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol estertert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylateMFCD09027070C16H27BN2O41-TERT-BUTOXYCARBONYL-3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTERtert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylateSCHEMBL111352
이름 더 보기
1-BOC-3,5-디메틸피라졸-4-보론산피나콜에스테르-1H-pyrazole-1-carboxylatetert-Butyl 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,31-Boc-3,5-diMethylpyrazol-4-boronic acid pinacol esterN-Boc-3,5-dimethyl-1H-pyrazole-4-boronic acid pinacol estertert-Butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected1-Boc-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole2-(1-Boc-3,5-dimethyl-4-pyrazolyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
DTXSID50584921GNLNGVZPEKSDAR-UHFFFAOYSA-NAKOS015893169FS-5816SB12220(1-(TERT-BUTOXYCARBONYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERSY247818DB-059623
데이터베이스 식별자
- CAS
1073354-70-7- PubChem CID
- 16218387
- DTXSID
DTXSID50584921- EC Number
- 640-499-8
물성
구조 계산 물성
- 극성 표면적
- 62.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 459
물리화학적 성질
- 녹는점
- 109 · 109-113 °C
- 끓는 점
- 421 · 421.0±55.0 °C(Predicted)
- 밀도
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 0.03 · 0.03±0.12(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3
- InChIKey
- GNLNGVZPEKSDAR-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933199090
- 스토리지 클래스
- 11 - Combustible Solids
공급사
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공개 문의
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관련 반응
4건
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