1-BOC-4-(6-니트로피리딘-3-YL)피페라진

Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate

HCID 11243758

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 571189-16-7
표준 SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: SUWKOEMQNOBJEQ-UHFFFAOYSA-N
분자식: C14H20N4O4
평균 분자량: 308.33 g/mol
단동위원소 질량: 308.14845513

이름 및 식별자

우선 이름: Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
현지명: 1-BOC-4-(6-니트로피리딘-3-YL)피페라진
영어명: Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
분자식: C14H20N4O4
분자량: 308.33

이름 및 동의어

571189-16-7Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylateDTXSID00459953EC 801-163-8RefChem:893787DTXCID10410772801-163-81-Boc-4-(6-nitro-3-pyridyl)piperazine1-BOC-4-(6-NITROPYRIDIN-3-YL)PIPERAZINEMFCD118492914-(6-Nitro-pyridin-3-yl)-piperazine-1-carboxylic acid tert-butyl esterPalbociclib Impurity 60

이름 더 보기

1-BOC-4-(6-니트로피리딘-3-YL)피페라진4-(6-Nitro-3-pyridinyl)-1-piperazinecarboxylic acid tert-butyl esterPalbociclib Impurity 1111-Boc-4-(6-nitropyridin-3-yl)piperazime4-(6-Nitro-3-pyridyl)-piperazine-1-carboxylate4-(6-Nitropyridin-3-yl)piperazine, N1-Boc protected4-(6-Nitropyridin-3-yl)piperazine, N1-BOC protected 97%Tert. butyl-4-(6-Nitropyridin-3-yl)piperazino-1-carboxylate

1-Piperazinecarboxylic acid, 4-(6-nitro-3-pyridinyl)-, 1,1-dimethylethyl esterAB91571tert-Butyl 4-(6-nitro-3-pyridyl)piperazine-1-carboxylateAC-31707Tert-butyl4-(6-nitropyridin-3-yl)piperazine-1-carboxylatetert.-Butyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate4-(6-nitropyridin-3-yl)piperazine-1-carboxylic acid tert-butyl esterAMY1839

데이터베이스 식별자

CAS: 571189-16-7
PubChem CID: 11243758
DTXSID: DTXSID00459953
UNII: V9LH86HL9V
EC Number: 801-163-8

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 91.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 410

물리화학적 성질

끓는 점: 480.1 · 480.1±45.0 °C(Predicted)
밀도: 1.258 · 1.258
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 0.11 · 0.11±0.70(Predicted)
InChI: InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
InChIKey: SUWKOEMQNOBJEQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C([N+]([O-])=O)N=C2)CC1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16025

Hazard Classes and CategoriesAcute Tox. 4 (75%)

규제 정보

Regulatory InformationStatus: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16025

안전 데이터

HS 번호: 2933599590

화학 및 산업

응용 분야 · 2건

개요Tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate is a pharmaceutical intermediate compound that can be used to synthesize the anticancer drug Palbociclib. Palbociclib is used to treat estrogen receptor-positive (ER+) and human epidermal growth factor receptor-negative (HER2-) breast cancer.

용도tert-butyl 4-(6-nitropyridin-3-yl)piperazine-1-carboxylate is used in preparation of Heterocyclic compound as cdk-hdac double-channel inhibitor.