CAS 871125-86-9 2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester (HCID 16217946)

기본 정보

CAS: 871125-86-9
표준 SMILES: CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C
InChIKey: MEHCIETYEUUYGC-UHFFFAOYSA-N
분자식: C15H24BN3O2
평균 분자량: 289.18 g/mol
단동위원소 질량: 289.19615741

이름 및 식별자

우선 이름: 2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
IUPAC: 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
현지명: 6-(1-피페라질)피리딘-3-붕소산 피나콜 에스테르
영어명: 1-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL)PIPERAZINE
분자식: C15H24BN3O2
분자량: 289.18

이름 및 동의어

2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol esterRefChem:461833624-836-6871125-86-91-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine6-(1-Piperazinyl)pyridine-3-boronic acid pinacol esterMFCD067956772-PIPERAZINOPYRIDINE-5-BORONIC ACID, PINACOL ESTERAKOS015950096GS-6176(6-(PIPERAZIN-1-YL)PYRIDIN-3-YL)BORONIC ACID PINACOL ESTER

이름 더 보기

6-(1-피페라질)피리딘-3-붕소산피나콜에스테르2-piperazinyl pyridine-5-boronic acidPinacol 2-piperazino-5-pyridylboronate6-PIPERAZINYLPYRIDINE-3-BORONIC ACID, PINACOL ESTER2-(1-Piperazino)pyridine-5-boronic acid pinacol ester2-(Piperazin-yl)pyridine-5-boronic acid pinacol ester6-PIPERAZIN-1-YL-PYRIDINE-3-BORONIC ACID, PINACOL ESTER6-(1-Piperazinyl)pyridine-3-boronic acid pinacol ester 97%

6-(1-Piperazinyl)pyridine-3-boronic acid pinacol ester, 97%2-(Piperazin-1-yl)pyridine-5-boronic acid pinacol ester1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazineA841960SCHEMBL700265DTXSID20584675MEHCIETYEUUYGC-UHFFFAOYSA-N1-[5-(4,4,5,5-tetra-met

물성

구조 계산 물성

극성 표면적: 46.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 356

물리화학적 성질

녹는점: 137 · 137-142 °C
끓는 점: 450.8 · 450.8±40.0 °C(Predicted)
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
저장 조건: Store at Room Tem.
물리적 상태: 가루
산도 계수 (pKa): 8.65 · 8.65±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19/h5-6,11,17H,7-10H2,1-4H3
InChIKey: MEHCIETYEUUYGC-UHFFFAOYSA-N
SMILES: N1(C2=NC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CCNCC1

화학적 성질

White to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.