CAS 571188-59-5 tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate (HCID 11737525)

이름 및 식별자

우선 이름: tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate
영어명: tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
분자식: C14H22N4O2
분자량: 278.35

이름 및 동의어

571188-59-5Tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate1-BOC-4-(6-AMINOPYRIDIN-3-YL)PIPERAZINE6Y3BU8W3TCDTXSID10471464EC 695-268-41-Piperazinecarboxylic acid, 4-(6-amino-3-pyridinyl)-, 1,1-dimethylethyl esterRefChem:188191DTXCID20422280695-268-4MFCD11594962tert-butyl 4-(6-amino-3-pyridyl)piperazine-1-carboxylate

이름 더 보기

OTAVA-BB4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic acid tert-butyl esterOTAVA-BB 12072291-Boc-4-(6-amino-3-pyridyl)piperazine4-(6-aMinopyridin-3-yl)piperazine-1-carboxylicPOB02PALBOCICLIB4Ribociclib-2

4-(6-Amino-3-pyridyl)-1-Boc-piperazineB4669Palbociclib Impurity 284-(6-Amino-3-pyridyl)piperazine-1-carboxylic Acid tert-Butyl Ester4-(6-amino-pyridin-3-yl)-piperazine-1-carboxyic acid tert-butyl esterPalbociclib Impurity 594-(6-Aminopyridin-3-yl)piperazine-1-carboxylic Acid tert-Butyl Ester; 4-(6-Aminopyridin-3-yl)piperazine-1-carboxylic Acid tert-Butyl Ester; tert-Butyl 4-(6-Amino-3-pyridyl)piperazine-1-carboxylate; tert-Butyl 4-(6-Aminopyridin-3-yl)piperazine-1-carboxylateBCP09472

데이터베이스 식별자

CAS: 571188-59-5
PubChem CID: 11737525
DTXSID: DTXSID10471464
ChEMBL: CHEMBL4534399
UNII: 6Y3BU8W3TC
EC Number: 695-268-4
Nikkaji: J3.757.220I

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 71.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 335

물리화학적 성질

녹는점: 130 · 130-132℃
끓는 점: 454.1 · 454.1±45.0 °C(Predicted)
밀도: 1.182 · 1.182
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(매우 소량)
물리적 상태: 고체
산도 계수 (pKa): 7.36 · 7.36±0.26(Predicted)
색상: 진한 노란색
InChI: InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKey: RMULRXHUNOVPEI-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(N)N=C2)CC1
LogP: 1.6 · 1.6-1.8 at 35℃ and pH7-9

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (44.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (22.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (22.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 7 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 Information · 1건

Status: Active Update: 24-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26707；Status: Active Update: 22-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18360；Status: Active Update: 16-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6898

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)；Acute Tox. 4 (55.6%)；Skin Irrit. 2 (44.4%)；Skin Sens. 1 (22.2%)；Eye Dam. 1 (22.2%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (33.3%)

규제 정보

Regulatory Information · 1건

Status: Active Update: 24-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26707；Status: Active Update: 22-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18360；Status: Active Update: 16-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6898

안전 데이터

HS 번호: 2933599590

화학 및 산업

응용 분야

개요Tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate is a pharmaceutical intermediate compound that can be used to synthesize the targeted cancer drug Ribociclib for the treatment of ER-positive and HER2-negative breast cancer.

용도4-(6-Amino-3-pyridyl)-1-Boc-piperazine (tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate) is used as an organic chemical synthesis intermediate.

제조 방법

4- (6-Nitro-pyridin-3-yl)-piperazine-1 -carboxylic acid ie f-butyl ester and Pd/C in ethanol is stirred with an H2 balloon for 3 h. The product tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate is obtained through purification.