Methyl 5-oxo-L-prolinate

HCID 78646CAS 4931-66-2

기본 정보

표준 SMILES: COC(=O)[C@@H]1CCC(=O)N1
InChIKey: HQGPKMSGXAUKHT-BYPYZUCNSA-N
분자식: C6H9NO3
평균 분자량: 143.14 g/mol
단동위원소 질량: 143.05824315

개요

Methyl L-pyroglutamate has been reported in Talaromyces pinophilus and Pseudostellaria heterophylla with data available.

이름 및 식별자

우선 이름: Methyl 5-oxo-L-prolinate
IUPAC: methyl (2S)-5-oxopyrrolidine-2-carboxylate
영어명: Methyl L-pyroglutamate
분자식: C6H9NO3
분자량: 143.14

이름 및 동의어

4931-66-2Methyl 5-oxo-L-prolinatemethyl (2S)-5-oxopyrrolidine-2-carboxylateMethyl pyroglutamateEINECS 225-567-3DTXSID00197767RefChem:817170DTXCID60120258225-567-3Methyl L-pyroglutamateMethyl (S)-(+)-2-pyrrolidone-5-carboxylateL-PYROGLUTAMIC ACID METHYL ESTER

이름 더 보기

PYR-OMEpGlu-OMeL-PYR-OMEAKOS 91512H-PGLU-OME

(S)-Methyl 5-oxopyrrolidine-2-carboxylateH-Pyr-OMeMFCD00080931Methyl (S)-5-Oxopyrrolidine-2-carboxylateL-Proline, 5-oxo-, methyl esterMethyl (S)-Pyroglutamate(S)-Pyroglutamic Acid Methyl EsterAS-38129

데이터베이스 식별자

CAS: 4931-66-2
PubChem CID: 78646
DTXSID: DTXSID00197767
ChEMBL: CHEMBL4238146
UNII: P5CV2P6UXP
EC Number: 225-567-3
Nikkaji: J142.923J

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

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 90 °C · 90°C (0.3 mmHg)
밀도: 1.226 · 1.226
굴절률: 1.486 · 1.486
인화점: 110 °C · >110°C
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 에탄올(적당)
물리적 상태: 액체
산도 계수 (pKa): 14.65 · 14.65±0.40(Predicted)
색상: 옅은 노랑
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: COC(=O)[C@@H]1CCC(=O)N1

화학적 성질

Brown Oil

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 40 reports by companies from 3 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: 29337900
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

용도Methyl (S)-Pyroglutamate (cas# 4931-66-2) is a compound useful in organic synthesis.

상·하류 제품 정보

하류 제품

(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate L-Pyroglutamamide (+)-(3R,7aS)-Tetrahydro-3-phenyl-3H,5H-pyrrolo1,2-coxaole-5-one AT-406 L-글루타민 산, 염산 2-Pyrrolidinone,5-(3-methyl-5-isoxazolyl)-,(S)-(9CI)

공급사50 곳

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