CAS 832114-09-7 2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester (HCID 2769537)

기본 정보

CAS: 832114-09-7
표준 SMILES: CN1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIKey: CERIBIOLVVNLDM-UHFFFAOYSA-N
분자식: C16H26BN3O2
평균 분자량: 303.2 g/mol
단동위원소 질량: 303.21180747

이름 및 식별자

우선 이름: 2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
IUPAC: 1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
영어명: 1-Methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
분자식: C16H26BN3O2
분자량: 303.21

이름 및 동의어

2-(4-methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol esterRefChem:458161675-073-0832114-09-71-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazineMFCD058643052-(4-Methylpiperazino)pyridine-4-boronic acid pinacol ester2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid pinacol ester1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

이름 더 보기

2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTER1-Methyl-4-[4-(41-Methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-2-dioxaborolan-2-yl)pyridin-2-yl]piperazine2-(4-Methylpiperazin-1-yl)pyridine-5-boronic acid2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid

SCHEMBL586733SCHEMBL30182556DTXSID10377755CERIBIOLVVNLDM-UHFFFAOYSA-N2-(4-Methylpiperizinyl)pyridine-4-boronic acid pinacol esterAKOS015947258AB22753FS-5917

물성

구조 계산 물성

극성 표면적: 37.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 381

물리화학적 성질

녹는점: 125 · 125,1-126,8°C
끓는 점: 443.5 · 443.5±45.0 °C(Predicted)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 7.58 · 7.58±0.29(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.