1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 46736798

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1029716-44-6
표준 SMILES: CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: IZKVGEWCELXYRI-UHFFFAOYSA-N
분자식: C13H23BN2O3
평균 분자량: 266.15 g/mol
단동위원소 질량: 266.180173

이름 및 식별자

우선 이름: 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
영어명: 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
분자식: C13H23BN2O3
분자량: 266.14

이름 및 동의어

1029716-44-61-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID30673882RefChem:222473DTXCID706246311-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-(1-Ethoxyethyl)-1H-pyrazole-4-boronic acid pinacol esterMFCD118577531-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole(1-(1-ETHOXYETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1H-Pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;

이름 더 보기

(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)boronic acid1-(1-Ethoxyethyl)pyrazole-4-boronic Acid Pinacol EsterBaricitinib-002-yl)-1H-pyrazole1-(1-Ethoxyethyl)Lucitinib Impurity 9Baritinib impurity 10

SCHEMBL872483IZKVGEWCELXYRI-UHFFFAOYSA-NB3622LE5H91-(1-ethoxyethyl)-4-(tetramethyCS-M1565AKOS015838747SB12197AC-30031

데이터베이스 식별자

CAS: 1029716-44-6
PubChem CID: 46736798
DTXSID: DTXSID30673882
UNII: B3622LE5H9
EC Number: 689-230-6
Nikkaji: J2.740.095G

물성

구조 계산 물성

극성 표면적: 45.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 19
형식 전하: 0
복잡도: 309

물리화학적 성질

끓는 점: 353.3 · 353.3±22.0 °C(Predicted)
밀도: 1.06 · 1.06
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 1.55 · 1.55±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
InChIKey: IZKVGEWCELXYRI-UHFFFAOYSA-N
SMILES: N1(C(OCC)C)C=C(B2OC(C)(C)C(C)(C)O2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Danger

H228 (12.5%): Flammable solid [Danger Flammable solids]

P210, P235, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19830

Hazard Classes and CategoriesFlam. Sol. 2 (12.5%)

안전 데이터

wgk: 3
HS 번호: 2933199090
risk_code: 22
hazard_code: Xn
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is an important pharmaceutical intermediate of Baricitinib.

상·하류 제품 정보

상류 원료

1H-피라졸,4-broMo-1-(1-에톡시에틸)-4-피라졸보로닉산 피나콜 에스테르 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 1-(1-에톡시에틸)-4-요오도-1H-피라졸 에틸비닐에테르 Bis(pinacolato)diboron 테트라하이드로푸란 염화 리튬 클로로 (1- 메틸 에틸) 마그네슘 2-Methoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

공급사100 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南诚汇双达生物有限公司053158897070 15550412551

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

安庆百谊生物科技有限公司0556-5032306 18917961636

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