1-(테트라히드로피란-2-일)-1H-피라졸-5-보론산피나콜에스테르

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

HCID 11587208

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 903550-26-5
표준 SMILES: CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C
InChIKey: ZZRFDLHBMBHJTI-UHFFFAOYSA-N
분자식: C14H23BN2O3
평균 분자량: 278.16 g/mol
단동위원소 질량: 278.180173

이름 및 식별자

우선 이름: 1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
현지명: 1-(테트라히드로피란-2-일)-1H-피라졸-5-보론산피나콜에스테르
영어명: 1-(Tetrahydropyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester
분자식: C14H23BN2O3
분자량: 278.15

이름 및 동의어

1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol esterRefChem:428727640-188-7903550-26-51-(2-Tetrahydropyranyl)-1H-Pyrazole-5-Boronic acid pinacol esterMFCD090375011-(Tetrahydropyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(Oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole[1-(Tetrahydropyran-2-yl)-1H-pyrazol-5-yl]boronic acid pinacol ester

이름 더 보기

1-(테트라히드로피란-2-일)-1H-피라졸-5-보론산피나콜에스테르1-tetrahydropyran-1H-pyrazolylboronic ester1-(Tetrahydropyran-2-yl)-1H-pyrazole-5-boronic acid1-(Tetrahydro-2H<Pinacol 1-(Oxan-2-yl)-5-pyrazole-boronate1-THP-Pyrazole-5-boronic acid pinacol ester1-THP-1H-Pyrazolyl-5-boronic acid pinacol ester

1-(Tetrahydropyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-Tetrahydropyran-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester;1-THP-1H-Pyrazolyl-5-boronic acid pinacol ester1-(TETRAHYDROPYRAN-2-YL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE1H-PYRAZOLE, 1-(TETRAHYDRO-2H-PYRAN-2-YL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid, pinacol esterUF75GHC3A7SCHEMBL365094

데이터베이스 식별자

CAS: 903550-26-5
PubChem CID: 11587208
DTXSID: DTXSID60469033
UNII: UF75GHC3A7
EC Number: 640-188-7
Nikkaji: J2.326.820E

물성

구조 계산 물성

극성 표면적: 45.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 348

물리화학적 성질

녹는점: 74 · 74-78℃
끓는 점: 413.8 · 413.8±35.0 °C(Predicted)
밀도: 1.16 · 1.16±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨, 초음파 처리), 메탄올(약간 용해됨, 초음파 처리)
산도 계수 (pKa): 2.06 · 2.06±0.19(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3
InChIKey: ZZRFDLHBMBHJTI-UHFFFAOYSA-N
SMILES: N1(C2OCCCC2)C(B2OC(C)(C)C(C)(C)O2)=CC=N1
LogP: 2.16 · 2.16

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.

Warning

H302 (84.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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: 20-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18870

Hazard Classes and CategoriesAcute Tox. 4 (84.6%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도[1-(Tetrahydropyran-2-yl)-1H-pyrazol-5-yl]boronic Acid Pinacol Ester can be used for a pharmaceutical drug to treat constipation due to having an excellent sodium ion/hydrogen ion exchanger 3 inhibitory action.