5-옥소-피롤리딘-2-카르복실산메틸에스테르

Methyl 5-oxo-DL-prolinate

HCID 500249CAS 54571-66-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C1CCC(=O)N1
InChIKey: HQGPKMSGXAUKHT-UHFFFAOYSA-N
분자식: C6H9NO3
평균 분자량: 143.14 g/mol
단동위원소 질량: 143.05824315

이름 및 식별자

우선 이름: Methyl 5-oxo-DL-prolinate
IUPAC: methyl 5-oxopyrrolidine-2-carboxylate
현지명: 5-옥소-피롤리딘-2-카르복실산메틸에스테르
영어명: 5-OXO-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER
분자식: C6H9NO3
분자량: 143.14

이름 및 동의어

methyl 5-oxopyrrolidine-2-carboxylateMethyl 5-oxo-DL-prolinateEINECS 259-233-3DTXSID30969818RefChem:817169DTXCID30220456259-233-354571-66-3Methyl DL-pyroglutamate5-Oxo-pyrrolidine-2-carboxylic acid methyl esterMFCD03844651Proline, 5-oxo-, methyl ester

이름 더 보기

5-옥소-피롤리딘-2-카르복실산메틸에스테르AKOS 90262H-D-Pyr-OMeMethyl 5-oxoprolinateProline, 5-oxo-, Methylester5-Oxo-DL-proline methyl ester(±)-5-Oxoproline methyl ester

DL-Proline, 5-oxo-, methyl ester5-Oxopyrrolidine-2-carboxylic Acid Methyl EsterDL-Pyroglutamic Acid Methyl EsterCS-D0636Methyl 2-pyrrolidinone-5-carboxylatemethyl 2-oxopyrrolidine-5-carboxylateAB08715AS-18409

데이터베이스 식별자

CAS: 54571-66-3
PubChem CID: 500249
UNII: 84QZJ4CSH9
EC Number: 259-233-3
Nikkaji: J417.449F

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 166

실험 및 물리화학적 성질

Kovats Retention Index1390.9；1392.2

물리화학적 성질

녹는점: 21 · 21-23℃ lit.
끓는 점: 133 · 133-135℃/1mm
밀도: 1.204 · 1.204
굴절률: 1.485 · 1.4850
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 14.65 · 14.65±0.40(Predicted)
색상: 무색~갈색
InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey: HQGPKMSGXAUKHT-BYPYZUCNSA-N
SMILES: C(OC)(=O)[C@@H]1CCC(=O)N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.