메틸1-벤질-5-옥소-3-피롤리딘카르복실레이트

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

HCID 98909CAS 51535-00-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: WTRWSSDZHQOPJI-UHFFFAOYSA-N
분자식: C13H15NO3
평균 분자량: 233.26 g/mol
단동위원소 질량: 233.10519334

이름 및 식별자

우선 이름: Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
IUPAC: methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
현지명: 메틸1-벤질-5-옥소-3-피롤리딘카르복실레이트
영어명: METHYL 1-BENZYL-5-OXO-3-PYRROLIDINECARBOXYLATE
분자식: C13H15NO3
분자량: 233.26

이름 및 동의어

Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate51535-00-3Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylateEINECS 257-257-9DTXSID501248434NSC 176916RefChem:812686DTXCID10893162257-257-951523-00-31-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl esterMFCD00003196

이름 더 보기

메틸1-벤질-5-옥소-3-피롤리딘카르복실레이트Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate 97%Methyl 1-benzyl-5-oxo-3-pyrrolidine-carboxylate,98%Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid methyl esterN-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl esterMethyl 1-benzyl-5-oxopyrrolidine-3-carboxylate - [M13556]5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid methyl ester

Methyl 1-benzyl-5-oxo-pyrrolidine-3-carboxylate3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-, methyl estermethyl 5-oxo-1-benzylpyrrolidine-3-carboxylateMFCD09261309methyl 1-benzyl-5-oxo-3-pyrrolidine-carboxylateNSC176916Methyl(R)-1-benzyl-5-oxopyrrolidine-3-carboxylateBionet2_000906

데이터베이스 식별자

CAS: 51535-00-3
PubChem CID: 98909
DTXSID: DTXSID501248434
ChEMBL: CHEMBL1606750
EC Number: 257-257-9
Nikkaji: J236.176K

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 297

실험 및 물리화학적 성질

Solubility>35 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 63 · 63-66 °C (lit.)
끓는 점: 375.51 °C · 375.51°C (rough estimate)
밀도: 1.1475 · 1.1475 (rough estimate)
굴절률: 1.531 · 1.5310 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -1.82 · -1.82±0.40(Predicted)
물리적 상태: 가루
색상: 흰색에서 약간 노란색
InChI: InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKey: WTRWSSDZHQOPJI-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)C(=O)CC(C(OC)=O)C1

화학적 성질

white to slightly yellowish powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29337900
risk_code: 36/37/38
safety_code: 24/25-60-37-26
위험 등급: IRRITANT
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

일반 설명Enantiomeric separation of methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate has been achieved using methylchlorophenyl carbamate of cellulose and of amylose as polysaccharide chiral stationary phases by HPLC.