8-BOC-3,8-DIAZA-BICYCLO[3.2.1]옥탄

8-Boc-3,8-diaza-bicyclo(3.2.1)octane

HCID 15740908CAS 149771-44-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1C2CCC1CNC2
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
분자식: C11H20N2O2
평균 분자량: 212.29 g/mol
단동위원소 질량: 212.15247788

이름 및 식별자

우선 이름: 8-Boc-3,8-diaza-bicyclo(3.2.1)octane
IUPAC: tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
현지명: 8-BOC-3,8-DIAZA-BICYCLO[3.2.1]옥탄
영어명: 8-Boc-3,8-diaza-bicyclo[3.2.1]octane
분자식: C11H20N2O2
분자량: 212.29

이름 및 동의어

8-Boc-3,8-diaza-bicyclo[3.2.1]octane3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 1,1-dimethylethyl ester8-Boc-3,8-diaza-bicyclo(3.2.1)octane3,8-Diazabicyclo(3.2.1)octane-8-carboxylic acid, 1,1-dimethylethyl esterRefChem:547652815-968-7149771-44-8tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate8-Boc-3,8-diazabicyclo[3.2.1]octaneMFCD17016708C11H20N2O21,1-dimethylethyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

이름 더 보기

8-BOC-3,8-DIAZA-BICYCLO[3.2.1]옥탄(1R,5S)-tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatetert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylatelateEOS-621778-BOC-3,8-DIAZA1H-Imidazole-4-carboxaldehyde,4-methyl-

8-t-butoxycarbonyl-3,8-diazabicyclo[3.2.1]octaneSCHEMBL178638orb3144371DTXSID60577768HNINFCBLGHCFOJ-UHFFFAOYSA-N3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl esterMFCD04115137TYD-03712

데이터베이스 식별자

CAS: 149771-44-8
PubChem CID: 15740908
DTXSID: DTXSID60577768
EC Number: 815-968-7
Nikkaji: J1.659.869K

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 248

물리화학적 성질

끓는 점: 295.4 · 295.4±15.0 °C(Predicted)
밀도: 1.076 · 1.076±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 9.53 · 9.53±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3
InChIKey: HNINFCBLGHCFOJ-UHFFFAOYSA-N
SMILES: C12N(C(OC(C)(C)C)=O)C(CC1)CNC2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 2933599590

화학 및 산업

응용 분야

용도tert-Butyl 3,8-Diazabicyclo[3.2.1]octane-8-carboxylate is used in preparation of isoquinolinone derivatives and pharmaceutical compounds thereof for prevention or treatment of poly(ADP-ribose)polymerase-1 (PARP-1)-associated diseases.