3,5-다이메틸하이드로-4-붕산,피나콜에스테르

3,5-Dimethylpyrazole-4-boronic acid, pinacol ester

HCID 16217713

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 857530-80-4
표준 SMILES: Cc1n[nH]c(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey: GNUDAJTUCJEBEI-UHFFFAOYSA-N
분자식: C11H19BN2O2
평균 분자량: 222.09 g/mol
단동위원소 질량: 222.15395825

이름 및 식별자

우선 이름: 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
IUPAC: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
현지명: 3,5-다이메틸하이드로-4-붕산,피나콜에스테르
영어명: 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
분자식: C11H19BN2O2
분자량: 222.09

이름 및 동의어

3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTERRefChem:487048695-017-9857530-80-43,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole3,5-Dimethylpyrazole-4-boronic acid pinacol esterMFCD056638523,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID805845103,5-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazoleEN300-2088333,5-DIMETHYLPYRAZOLE-4-BORONIC ACID,PINACOL ESTER

이름 더 보기

3,5-다이메틸하이드로-4-붕산,피나콜에스테르3,5-dimethylpyrazole-4-boronic3,5-Dimethyl-4-pyrazoleboronic acid3,5-Dimethyl-pyrazole-4-boronic acid5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER3,5-Dimethylpyrazole-4-boronic acid picol ester3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester3,5-Dimethylpyrazole-4-boronic acid pinacol ester,97%3,5-DiMethylpyrazole-4-boronic acid pinacol ester 97%

SCHEMBL113781(3,5-DIMETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERSBB096250AKOS015894402AB21953CS-W004017GS-6625NCGC00662926-01

데이터베이스 식별자

CAS: 857530-80-4
PubChem CID: 16217713
DTXSID: DTXSID80584510
EC Number: 695-017-9

물성

구조 계산 물성

극성 표면적: 47.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 267

물리화학적 성질

녹는점: 163 · 163-168 °C (lit.)
끓는 점: 364.5 · 364.5±42.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 14.48 · 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

GHS Classification · 4건

Warning

H302 (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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29310099
risk_code: 36/38
hazard_code: Xi
safety_code: 26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,5-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.