CAS 1227068-67-8 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one (HCID 56737678)

기본 정보

CAS: 1227068-67-8
표준 SMILES: CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIKey: RENBVEOCTVQABH-UHFFFAOYSA-N
분자식: C13H22BNO3
평균 분자량: 251.13 g/mol
단동위원소 질량: 251.16927396

이름 및 식별자

우선 이름: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one
IUPAC: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
영어명: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2h)-yl)ethanone
분자식: C13H22BNO3
분자량: 251.13

이름 및 동의어

1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-oneDTXSID607182351-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-oneRefChem:1054253DTXCID406689811227068-67-81-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanoneMFCD184276281-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid, pinacol esterEthanone, 1-[3,6-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinyl]-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

이름 더 보기

(1-ACETYL-1,2,31-Acetyl-5,6-dihydropyridine-4-boronic acid pinacol esterN-acetyl-3,6-dihydro-2H-pyridine-4-boronic acid pinacol ester1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-1(2H)-pyridinyl]ethanone

1-[3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinyl]ethanoneRENBVEOCTVQABH-UHFFFAOYSA-NSCHEMBL24916451-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid pinacol ester1-Acetyl-1,2,3,6-tetrahydropyridine-4-boronic Acid Pinacol Ester(1-ACETYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTERAKOS015999311AB90802

물성

구조 계산 물성

극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 374

물리화학적 성질

끓는 점: 329.2 · 329.2±52.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
산도 계수 (pKa): -0.34 · -0.34±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.