Methyl 2-oxo-2H-pyran-3-carboxylate

HCID 117704CAS 25991-27-9

기본 정보

표준 SMILES: COC(=O)c1cccoc1=O
InChIKey: GJVZWOMUTYNUCE-UHFFFAOYSA-N
분자식: C7H6O4
평균 분자량: 154.12 g/mol
단동위원소 질량: 154.02660867

이름 및 식별자

우선 이름: Methyl 2-oxo-2H-pyran-3-carboxylate
IUPAC: methyl 2-oxopyran-3-carboxylate
영어명: 3-CARBOMETHOXY-2-PYRONE
분자식: C7H6O4
분자량: 154.12

이름 및 동의어

Methyl 2-oxo-2H-pyran-3-carboxylate25991-27-93-Carbomethoxy-2-Pyrone2H-pyran-3-carboxylic acid, 2-oxo-, methyl esterEINECS 247-397-9DTXSID40180653RefChem:814583DTXCID80103144247-397-9InChI=1/C7H6O4/c1-10-6(8)5-3-2-4-11-7(5)9/h2-4H,1Hmethyl 2-oxopyran-3-carboxylateMethyl 2-pyrone-3-carboxylate

이름 더 보기

3-Carbomethoxy-2-pyrone,99%3-CARBOMETHOXY-2-PYRONE 99%methyl2-oxopyran-3-carboxylateMETHYL 2-OXO-2 H-PYRAN-3-CARBOXYLATEMethyl 2-oxo-2H-pyran-3-carboxylate 98%METHYL 2-OXO-2H-PYRAN-3-CARBOXYLATE, 99+ %methyl 2-oxopyran-3-carboxylate - [M85983]

MFCD00075443(methoxycarbonyl)pyranoneMethyl2-oxo-2H-pyran-3-carboxylatePS-9796SY035712CS-00911752-Oxo-2H-pyran-3-carboxylic acid methyl esterSCHEMBL1137507

데이터베이스 식별자

CAS: 25991-27-9
PubChem CID: 117704
DTXSID: DTXSID40180653
EC Number: 247-397-9
Nikkaji: J307.791H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 249

물리화학적 성질

녹는점: 75 · 75-77 °C (lit.)
끓는 점: 146 · 146-148 °C/0.75 mmHg (lit.)
밀도: 1.1993 · 1.1993 (rough estimate)
굴절률: 1.43 · 1.4300 (estimate)
인화점: 146 · 146-148°C/0.75mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder
BRN: 1424749 · 1424749
InChI: InChI=1S/C7H6O4/c1-10-6(8)5-3-2-4-11-7(5)9/h2-4H,1H3
InChIKey: GJVZWOMUTYNUCE-UHFFFAOYSA-N
SMILES: C1(=O)OC=CC=C1C(OC)=O

화학적 성질

LIGHT YELLOW CRYSTALLINE SOLID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 2932209090
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25
F 고인화성물질: 21
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 2-oxo-2H-pyran-3-carboxylate is used as a reagent to investigate alfa, beta-unsaturated carbonyl compounds for their cytotoxic profiles against oral human normal and tumor cells.

일반 설명Methyl 2-oxo-2H-pyran-3-carboxylate is a cyclic α,β -unsaturated ketone. It activates caspases-3, -8 and -9 weakly in HL-60 cells.