4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester

HCID 2760030

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 832114-06-4
표준 SMILES: CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N
분자식: C18H27BN2O3
평균 분자량: 330.2 g/mol
단동위원소 질량: 330.21147312

이름 및 식별자

우선 이름: 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester
IUPAC: (4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
영어명: (4-Methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone
분자식: C18H27BN2O3
분자량: 330.23

이름 및 동의어

4-(4-methylpiperazine-1-carbonyl)phenylboronic acid pinacol esterRefChem:514440623-303-5832114-06-4(4-Methylpiperazin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone(4-methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone4-(4-methylpiperazine-1-carbonyl)phenylboronic acid, pinacol esterMFCD05863914(4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone4-(4-METHYL-1-PIPERAZINYLCARBONYL)BENZENEBORONIC ACID PINACOL ESTERMethanone, (4-methyl-1-piperazinyl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-METHYL-4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOYL]PIPERAZINE

이름 더 보기

5-tetraMethyl-1(4-Methyl-piperazine-1-yl)-[4-(42-methylthiazole-20-carboxylic acid2-dioxaborolan-2-yl)-phenyl]-Methanone4-(4-Methylpiperazine-1-carbonyl)phenylboronic acidtert-butyl 3-allyl-3-hydroxyazetidine-28-carboxylate4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinaco4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester 97%

(4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE(4-Methylpiperazin-1-yl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone[4-(4-Methylpiperazine-1-carbonyl)phenyl]boronic acid pinacol esterSCHEMBL578389DTXSID60374996TXCDVBDHDQAWLR-UHFFFAOYSA-NAKOS015960067AS-2273

데이터베이스 식별자

CAS: 832114-06-4
PubChem CID: 2760030
DTXSID: DTXSID60374996
EC Number: 623-303-5

물성

구조 계산 물성

극성 표면적: 42 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 24
형식 전하: 0
복잡도: 451

물리화학적 성질

녹는점: 110 · 110-113°C
끓는 점: 463.3 · 463.3±40.0 °C(Predicted)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 6.71 · 6.71±0.10(Predicted)
InChI: 1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
InChIKey: TXCDVBDHDQAWLR-UHFFFAOYSA-N
SMILES: CN1CCN(CC1)C(=O)c2ccc(cc2)B3OC(C)(C)C(C)(C)O3

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.