N-Boc-피롤린

tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate

HCID 5148195

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 73286-70-1
표준 SMILES: CC(C)(C)OC(=O)N1CC=CC1
InChIKey: YEBDZDMYLQHGGZ-UHFFFAOYSA-N
분자식: C9H15NO2
평균 분자량: 169.22 g/mol
단동위원소 질량: 169.11027872

개요

N-BOC-3-Pyrroline is a pyrroline and a carboxylic acid.

이름 및 식별자

우선 이름: tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2,5-dihydropyrrole-1-carboxylate
현지명: N-Boc-피롤린
영어명: N-Boc-pyrroline
분자식: C9H15NO2
분자량: 169.22

이름 및 동의어

73286-70-1tert-Butyl 2,5-dihydro-1H-pyrrole-1-carboxylateDTXSID60408785RefChem:892189DTXCID10359637615-949-1Tert-butyl 2,5-dihydropyrrole-1-carboxylateN-Boc-3-Pyrroline1-Boc-2,5-dihydro-1H-pyrroleN-Boc-2,5-dihydro-1H-pyrroleMFCD01863512N-Boc-2,5-dihydropyrrole

이름 더 보기

N-Boc-피롤린VOSA-009N-BOC-PYRROLINEBoc-3-pyrrolineCompound Fr138701-Boc-3-pyrrolineN-Boc-pyrroline-2N-BOC-3-Pyrroline,96%

1H-PYRROLE-1-CARBOXYLIC ACID, 2,5-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER2,5-Dihydro-pyrrole-1-carboxylic acid tert-butyl ester1-t-butoxycarbonyl-3-pyrrolineCS-D0811N-(tert-Butoxycarbonyl)-3-pyrrolineF0001-18541,1-dimethylethyl 2,5-dihydro-1H-pyrrole-1-carboxylatetert-butyl 2H-pyrrole-1(5H)-carboxylate

데이터베이스 식별자

CAS: 73286-70-1
PubChem CID: 5148195
DTXSID: DTXSID60408785
ChEBI: CHEBI:194984
EC Number: 615-949-1
Nikkaji: J1.080.525B

물성

구조 계산 물성

XLogP: 1.3
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: 195

물리화학적 성질

녹는점: 40 to · 40.0 to 44.0 °C
끓는 점: 208 °C · 208 °C(lit.)
밀도: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.458(lit.)
인화점: 178 °F · 178 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 저융점 고체 또는 액체
산도 계수 (pKa): -1.46 · -1.46±0.20(Predicted)
색상: 흰색에서 노란색으로
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKey: YEBDZDMYLQHGGZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC=CC1

화학적 성질

White to yellow low melting solid or 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 48 reports by companies from 6 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: 29339900
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

용도Used in a synthesis of -aryl-GABA analogues by Heck arylation with arenediazonium salts, as well as synthesize aryl pyrrolizidines. N-Boc-pyrroline has also been utilized in the synthesis of various antibacterial compounds. It has also been used in the preparation of regioisomeric 3-hydroxyisoxazolinyl prolines which are medicinally active.

일반 설명N-Boc-2,5-dihydro-1H-pyrrole, also known as tert-butyl 2,5-dihydro-1H-pyrrole-1-carboxylate, can be synthesized from N-boc-diallylamine.