1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine

HCID 17998905

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 747413-21-4
표준 SMILES: CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIKey: RDFJBDMCBVSCFI-UHFFFAOYSA-N
분자식: C17H27BN2O2
평균 분자량: 302.2 g/mol
단동위원소 질량: 302.2165585

이름 및 식별자

우선 이름: 1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
IUPAC: 1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
영어명: 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
분자식: C17H27BN2O2
분자량: 302.22

이름 및 동의어

747413-21-41-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazineDTXSID40592131RefChem:231835DTXCID60542895640-473-64-(4-Methylpiperazin-1-yl)phenylboronic Acid Pinacol Ester4-(4-Methylpiperazin-1-yl)phenylboronic acid, pinacol esterMFCD067956504-(4-METHYL-1-PIPERAZINYL)PHENYLBORONIC ACID PINACOL ESTER1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

이름 더 보기

4-(4-Methyl-1-piperazinyl)phenylboronic4-(4-methylazine-1-yl)benzeneboronic acidolester(4-Methylpiperazin-1-yl)phenylboronic acid pinacol ester4-(4-Methoxypiperazin-1-yl)phenylboronic acid pinacol ester4-(4-Methylpiperazin-1-yl)benzeneboronic acid, pinacol ester1-Methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

AKOS0159039094-(4-METHYL-1-PIPERAZINYL)BENZENEBORONIC ACID PINACOL ESTERSCHEMBL195834-(4-Methyl-1-piperazinyl)phenylboronicAcidPinacolEsterRDFJBDMCBVSCFI-UHFFFAOYSA-N(4-(4-METHYLPIPERAZIN-1-YL)PHENYL)BORONIC ACID PINACOL ESTERRB2063AB29168

데이터베이스 식별자

CAS: 747413-21-4
PubChem CID: 17998905
DTXSID: DTXSID40592131
EC Number: 640-473-6

물성

구조 계산 물성

극성 표면적: 24.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 370

물리화학적 성질

녹는점: 112 · 112-114°C
끓는 점: 419.2 · 419.2±40.0 °C(Predicted)
밀도: 1.07 · 1.07
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 7.78 · 7.78±0.42(Predicted)
물리적 상태: solid
수용성: 물에 불용성.
InChI: 1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3
InChIKey: RDFJBDMCBVSCFI-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1ccc(cc1)N2CCN(CC2)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.