1-(TERT-부톡시카르보닐)-2-피롤리디논

1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester

HCID 379000CAS 85909-08-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCCC1=O
InChIKey: GJJYYMXBCYYXPQ-UHFFFAOYSA-N
분자식: C9H15NO3
평균 분자량: 185.22 g/mol
단동위원소 질량: 185.10519334

이름 및 식별자

우선 이름: 1-Pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 2-oxopyrrolidine-1-carboxylate
현지명: 1-(TERT-부톡시카르보닐)-2-피롤리디논
영어명: 1-(tert-Butoxycarbonyl)-2-pyrrolidinone
분자식: C9H15NO3
분자량: 185.22

이름 및 동의어

tert-butyl 2-oxopyrrolidine-1-carboxylateN-Boc-2-pyrrolidinonetert-Butyl 2-oxo-1-pyrrolidinecarboxylate9GS4FVG7EW1,1-dimethylethyl 2-oxo-1-pyrrolidinecarboxylate1-pyrrolidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester1-(tert-Butoxycarbonyl)-2-oxopyrrolidineUNII-9GS4FVG7EWNSC 662770NSC-662770DTXSID60235235n-tert-butoxycarbonyl-2-oxopyrrolidine

이름 더 보기

1-(TERT-부톡시카르보닐)-2-피롤리디논N-boc-2-pyrrolidone2-OXO-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERAIDS143102CAS_85909-08-61-Boc-2-pyrrolidinone1-BOC-Pyrrolidin-2-one1-BOC-2-OXOPYRROLIDINEN-Boc-2-oxopyrrolidine

2-OXOPYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERN-(TERT-BUTOXYCARBONYL)PYRROLIDIN-2-ONE1-(TERT-BUTOXYCARBONYL)PYRROLIDIN-2-ONEN-(TERT-BUTYLOXYCARBONYL)PYRROLIDIN-2-ONERefChem:77211DTXCID60157726InChI=1/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H85909-08-6

데이터베이스 식별자

CAS: 85909-08-6
PubChem CID: 379000
DTXSID: DTXSID60235235
ChEMBL: CHEMBL1996540
UNII: 9GS4FVG7EW
EC Number: 617-776-7
Nikkaji: J920.051G

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 230

물리화학적 성질

끓는 점: 100 · 100-105 °C/0.5 mmHg(lit.)
밀도: 1.086 g/mL · 1.086 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.466(lit.)
인화점: 113 °C · 113 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 기름
산도 계수 (pKa): -2.21 · -2.21±0.20(Predicted)
색상: 무색투명~갈색
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-6H2,1-3H3
InChIKey: GJJYYMXBCYYXPQ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1=O

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

Regulatory InformationStatus: Active Update: 05-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30601

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

일반 설명The kinetics of gas-phase elimination of 1-(tert-butoxycarbonyl)-2-pyrrolidinone has been investigated in a static system. The observed rate coefficient has been reported to be log k1(s-1) = (11.54 ± 0.29) -(140.8 ± 2.8)-kJmol-1 (2.303RT)-1.