4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylicacidtert-butyl에스테르

2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester

HCID 17998916

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 936250-21-4
표준 SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
분자식: C20H32BN3O4
평균 분자량: 389.3 g/mol
단동위원소 질량: 389.2485869

이름 및 식별자

우선 이름: 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
IUPAC: tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
현지명: 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylicacidtert-butyl에스테르
영어명: 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester
분자식: C20H32BN3O4
분자량: 389.3

이름 및 동의어

2-(4-TERT-BUTOXYCARBONYLPIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID, PINACOL ESTERRefChem:458324692-050-0936250-21-4tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate2-(4-BOC-piperazino)pyridine-4-boronic acid, pinacol estertert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylateMFCD067979964-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl2-(4-Boc-1-piperazinyl)pyridine-4-boronic Acid Pinacol Ester2-(4-BOC-PIPERAZIN-1-YL)PYRIDINE-4-BORONIC ACID PINACOL ESTERSCHEMBL1073012

이름 더 보기

4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylicacidtert-butyl에스테르2- (4-Boc-1-piperazine and) pyridine-4-borate frequency2-(4-BOC-piperazino)pyridine-4-boronic acid,pinacol ester2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester1-Piperazinecarboxylic acid, 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-, 1,1-dimethylethyl ester

SCHEMBL295043102-(4-BOC-piperazino)pyridine-4-boronic acid pinacol esterDTXSID50592142NQBNJXYYAKBREJ-UHFFFAOYSA-NLMB25021AKOS015950032AB29765tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

데이터베이스 식별자

CAS: 936250-21-4
PubChem CID: 17998916
DTXSID: DTXSID50592142
EC Number: 692-050-0

물성

구조 계산 물성

극성 표면적: 64.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 28
형식 전하: 0
복잡도: 554

물리화학적 성질

끓는 점: 523.2 · 523.2±50.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
산도 계수 (pKa): 7.58 · 7.58±0.29(Predicted)
InChI: 1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey: NQBNJXYYAKBREJ-UHFFFAOYSA-N
SMILES: B3(OC(C(O3)(C)C)(C)C)c1cc(ncc1)N2CCN(CC2)C(=O)OC(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

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, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2934100090
risk_code: 25
hazard_code: T
safety_code: 45
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects