NT-BOC-피롤

tert-butyl 1H-pyrrole-1-carboxylate

HCID 643494CAS 5176-27-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)n1cccc1
InChIKey: IZPYBIJFRFWRPR-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

이름 및 식별자

우선 이름: tert-butyl 1H-pyrrole-1-carboxylate
IUPAC: tert-butyl pyrrole-1-carboxylate
현지명: NT-BOC-피롤
영어명: N-t-Boc-pyrrole
분자식: C9H13NO2
분자량: 167.21

이름 및 동의어

tert-butyl 1H-pyrrole-1-carboxylate1H-pyrrole-1-carboxylic acid, 1,1-dimethylethyl esterRefChem:892143629-687-0InChI=1/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H5176-27-2N-Boc-pyrroletert-butyl pyrrole-1-carboxylateMFCD002095591-Boc-pyrroletert-Butyl 1-pyrrolecarboxylateN-tert-Butoxycarbonyl-1H-pyrrole

이름 더 보기

NT-BOC-피롤e-1-CarboxyLate(WX690266)N-BOC-1H-PYRROLEN-Boc-pyrrole 98%N-T-BOC-PYRROLE-1

T-BUTYL 1H-PYRROLE-1-CARBOXYLATEpyrrole-1-carboxylic acid tert-butyl esterN-Boc-pyrrole, 98%t-butyl pyrrole-1-carboxylateN-T-BOC-PYRROLE1-Boc pyrroleN-tert-butoxycarbonyl1-t-butoxycarbonylpyrrole

데이터베이스 식별자

CAS: 5176-27-2
PubChem CID: 643494
DTXSID: DTXSID30349196
EC Number: 629-687-0
Nikkaji: J392.609E

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 31.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 166

물리화학적 성질

끓는 점: 91 · 91-92 °C20 mm Hg(lit.)
밀도: 1 g/mL · 1 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4685(lit.)
인화점: 167 °F · 167 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 아세토니트릴, 디클로로메탄, 에틸아세테이트, 메탄올, 테트라히드로푸란에 용해됨
물리적 상태: 액체
산도 계수 (pKa): -6.1 · -6.10±0.70(Predicted)
색상: 무색~황색
InChI: InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
InChIKey: IZPYBIJFRFWRPR-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C=CC=C1

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Pyrrole-1-carboxylic Acid tert-Butyl Ester is an intermediate in the synthesis of pyrrole derived anti-cancer Agent.

일반 설명N-Boc-pyrrole is an N-protected pyrrole. It undergoes Diels–Alder reaction with enantiomerically pure allene-1,3-dicarboxylates to form endo-adducts with retention in configurations at two newly generated stereogenic centers. It also undergoes cyclopropanation with methyl phenyldiazoacetate to form both monocyclopropane and dicyclopropane. Its Ir-catalyzed C-H borylation followed by cross coupling with 3-chlorothiophene to form biheterocycle has been reported.