Tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate (HCID 4642098)

이름 및 식별자

우선 이름: Tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
IUPAC: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
영어명: N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester
분자식: C16H28BNO4
분자량: 309.21

이름 및 동의어

tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylateRefChem:893702689-148-0286961-14-6N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol estertert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylateTert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate1-N-BOC-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-3,6-DIHYDRO-2H-PYRIDINEMFCD03840345N-Boc-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol esterTERT-BUTYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,6-DIHYDROPYRIDINE-1(2H)-CARBOXYLATEtert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

이름 더 보기

1-Boc-3,6-Dihydro-2H-pyridine-4-boronic acid pinacol ester3,6-DIHYDRO-2H-PYRIDINE-1-TERT-BUTOXYCARBONYL-4-BORONIC ACID, PINACOL ESTEREOS-607943,6-DIHYDRPyridineC5H5N

1-Boc-1,2,3,6-tetrahydropyridine-4-boronic Acid Pinacol Ester3,6-DIHYDRO-2H-PYRIDINE-1-N-BOC-4-BORONIC ACID PINACOL ESTERTERT-BUTYL 5,6-DIHYDRO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE-1(2H)-CARBOXYLATE1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine3,6-DIHYDRO-2H-PYRIDINE-1-N-BOC-4-BORONIC ACID, PINACOL ESTER1(2H)-PYRIDINECARBOXYLIC ACID, 3,6-DIHYDRO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1,1-DIMETHYLETHYL ESTER1-N-Boc-4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

데이터베이스 식별자

CAS: 286961-14-6
PubChem CID: 4642098
DTXSID: DTXSID60405158
EC Number: 689-148-0
Nikkaji: J1.315.440F

물성

구조 계산 물성

극성 표면적: 48 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 463

물리화학적 성질

녹는점: 114 to · 114.0 to 118.0 °C
끓는 점: 348 · 348.0±52.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: Chloroform (Sparingly), Dichloromethane (Sparingly), DMSO (Slightly)
산도 계수 (pKa): -1.21 · -1.21±0.40(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 대부분의 유기용매에 용해됩니다. 물에 불용성.
InChI: InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h8H,9-11H2,1-7H3
InChIKey: VVDCRJGWILREQH-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)CC=C(B2OC(C)(C)C(C)(C)O2)C1

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 8.1% (3 of 37) of reports.

Warning

H315 (89.2%): 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 37 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (89.2%)

안전 데이터

wgk: 3
tsca: No
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37-60
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Reagent used for suzuki-Miyaura cross-coupling using palladium phosphine catalyst, palladium-catalyzed ligand-controlled regioselective Suzuki coupling, wrenchnolol derivative optimized for gene activation in cells. Also used in Preparation of several enzymatic inhibitors and receptor ligands, orally active anaplastic lymphoma kinase inhibitors and oxazolecarboxamides as diacylglycerol acyltransferase-1 inhibitors for treatment of obesity and diabetes.

용도N-Boc-1,2,5,6-tetrahydropyridine-4-boronic acid pinacol ester is an intermediate for organic synthesis and pharmaceutical research and development, and can be used for suzuki reaction.