3,5-다이메틸하이드로-4-붕산,피나콜에스테르
3,5-다이메틸하이드로-4-붕산,피나콜에스테르 · 3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE · 3,5-dimethylpyrazole-4-boronic · 3,5-Dimethyl-4-pyrazoleboronic acid · 3,5-Dimethyl-pyrazole-4-boronic acid · 5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER · 3,5-Dimethylpyrazole-4-boronic acid picol ester · 3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester
식별자 및 물리적 특성
| CAS No. | 857530-80-4 |
|---|---|
| 분자식 | C11H19BN2O2 |
| 평균 분자량 | 222.09 g/mol |
| 단동위원소 질량 | 222.15395825 g/mol |
| SMILES | Cc1n[nH]c(C)c1B1OC(C)(C)C(C)(C)O1 |
| InChIKey | GNUDAJTUCJEBEI-UHFFFAOYSA-N |
| PubChem CID | 16217713 |
| EC No. | 695-017-9 |
| DTXSID | DTXSID80584510 |
| 현지명 | 3,5-다이메틸하이드로-4-붕산,피나콜에스테르 |
화학 및 물리적 성질
| 극성 표면적 | 47.1 |
|---|---|
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 267 |
| 녹는점 | 163-168 °C (lit.) |
| 끓는 점 | 364.5±42.0 °C(Predicted) |
| 밀도 | 1.05±0.1 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 14.48±0.50(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| InChI | InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14) |
| InChIKey | GNUDAJTUCJEBEI-UHFFFAOYSA-N |
| SMILES | N1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1 |
화학적 성질
White to beige powder
안전 및 규제
| GHS 분류 | WarningH302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29310099 |
| 위험 문구(R) | 36/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3,5-Dimethylpyrazole-4-boronic acid pinacol ester can be used:To synthesize 9H-pyrimido[4,5-b]indole and aryl-benzimidazole based BET bromodomain and extra terminal (BET) protein inhibitors.To prepare naphthalimide based photo-exchangeable photochromic fluorescent molecules.As a reactant to develop DNA-encoded chemical libraries by palladium-catalyzed Suzuki coupling reaction with DNA-linked aryl halides.