CAS 54401-85-3 Ethyl pyridine-4-acetate (HCID 736321)

기본 정보

CAS: 54401-85-3
표준 SMILES: CCOC(=O)Cc1ccncc1
InChIKey: QVLJLWHOILVHJJ-UHFFFAOYSA-N
분자식: C9H11NO2
평균 분자량: 165.19 g/mol
단동위원소 질량: 165.07897859

이름 및 식별자

우선 이름: Ethyl pyridine-4-acetate
IUPAC: ethyl 2-pyridin-4-ylacetate
영어명: ETHYL 4-PYRIDYLACETATE
분자식: C9H11NO2
분자량: 165.19

이름 및 동의어

54401-85-3Ethyl pyridine-4-acetateEthyl 4-PyridineacetateEINECS 259-150-2DTXSID30202797RefChem:596391DTXCID60125288259-150-2Ethyl 4-pyridylacetateEthyl 2-(pyridin-4-yl)acetateethyl pyridin-4-ylacetateethyl 2-pyridin-4-ylacetate

이름 더 보기

ethyle4-pyridylacetateEthyl4-Pyridylacetate>Ethyl 4-pyridinylacetateEthyl4-pyridylacetate,98%Ethyl 4-pyridylacetate 97%

4-Pyridineacetic acid, ethyl ester4-Pyridineacetic Acid Ethyl EsterETHYL4-PYRIDYLACETATEMFCD000518304-Pyridylacetic Acid Ethyl Esterethyl 2-(4-pyridyl)acetateethyl 2-pyridin-4-ylethanoateethyl-4-pyridylacetate

데이터베이스 식별자

CAS: 54401-85-3
PubChem CID: 736321
DTXSID: DTXSID30202797
UNII: APK5D2L7VQ
EC Number: 259-150-2
Nikkaji: J151.458J

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 18 · 18-19 °C (lit.)
끓는 점: 127 · 127-128 °C/14 mmHg (lit.)
밀도: 1.079 g/mL · 1.079 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.499(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 5.33 · 5.33±0.10(Predicted)
BRN: 123786 · 123786
InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
InChIKey: QVLJLWHOILVHJJ-UHFFFAOYSA-N
SMILES: C1=NC=CC(CC(OCC)=O)=C1

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 45 reports by companies from 5 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: 29333999
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 · 2건

용도Ethyl 4-Pyridylacetate shows potential ability as an anticonvulsant and also exhibits neuropathic pain-attenuating properties.

일반 설명Ethyl 4-pyridylacetate is an ethyl ester of 4-pyridyl acetic acid. Its hydrochloride salt was used to prepare the starting material required for the synthesis of 2,2-dideutero-1-azabicyclo(2,2,2)-octane. It participates as a reagent in the synthesis of triarylethane phosphodiesterase 4 inhibitors.