1-Boc-피롤리딘

N-Boc-pyrrolidine

HCID 643455CAS 86953-79-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCCC1
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
분자식: C9H17NO2
평균 분자량: 171.24 g/mol
단동위원소 질량: 171.12592878

개요

structure in first source

이름 및 식별자

우선 이름: N-Boc-pyrrolidine
IUPAC: tert-butyl pyrrolidine-1-carboxylate
현지명: 1-Boc-피롤리딘
영어명: 1-Boc-Pyrrolidine
분자식: C9H17NO2
분자량: 171.24

이름 및 동의어

N-Boc-pyrrolidineRefChem:436575N-butyloxycarbonyl-pyrrolidine1-Boc-Pyrrolidine86953-79-9tert-butyl pyrrolidine-1-carboxylatepyrrolidine-1-carboxylic acid tert-butyl estertert-Butyl 1-pyrrolidinecarboxylateMFCD00216581Boc-pyrrolidinen-tert-butoxycarbonylpyrrolidine1-tert-Butoxycarbonylpyrrolidine

이름 더 보기

1-Boc-피롤리딘N-BocNT 0186N-1-BOC-PyrrolidoneN-T-BOC-PYRROLIDINEN-T-Boc-PyrrolidoneN-Boc-pyrrolidine 97%1-Boc-pyrrolidine,96%

tert-butylpyrrolidine-1-carboxylateN-(tert-butoxycarbonyl) pyrrolidineAC-26602SY0191951-pyrrolidinecarboxylic acid tert-butyl esterB39711-pyrrolidinecarboxylic acid, 1,1-dimethylethyl estertert-Butyl pyrrolidine-1-carboxylate;N-tert-Butoxycarbonylpyrrolidine

데이터베이스 식별자

CAS: 86953-79-9
PubChem CID: 643455
DTXSID: DTXSID60349184
EC Number: 617-940-8、919-416-7
Nikkaji: J525.539B

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 29.5 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: 80 °C/0.2 · 80 °C/0.2 mmHg (lit.)
밀도: 0.977 g/mL · 0.977 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.449(lit.)
인화점: 187 °F · 187 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 기름
산도 계수 (pKa): -1.28 · -1.28±0.20(Predicted)
색상: 무색의
BRN: 4664750 · 4664750
InChI: InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKey: LPQZERIRKRYGGM-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1

화학적 성질

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
ridadr: NA 1993 / PGIII
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: 2009-3-4127
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도1-Boc-pyrrolidine is a boc-protected cyclic amine used as a building block in the preparation of diastereomers by usually undergoing α'-lithiations and electrophilic substitution reactions.

일반 설명N-Boc-pyrrolidine is an N-substituted pyrrolidine. It is reported that the reactivity of N-Boc-pyrrolidine towards C-H insertion reaction is 2000 times more than cyclohexane. It undergoes α-arylation in the presence of a palladium catalyst with high enantioselectivity.