烟酰乙酸甲酯

3-Pyridinepropanoic acid, beta-oxo-, methyl ester

HCID 108645CAS 54950-20-8

子结构检索查找相似结构

基本信息

标准SMILES: COC(=O)CC(=O)c1cccnc1
InChIKey: JUQKVXRLRKKRPL-UHFFFAOYSA-N
分子式: C9H9NO3
平均分子量: 179.17 g/mol
单同位素质量: 179.05824315

名称与标识

首选名称: 3-Pyridinepropanoic acid, beta-oxo-, methyl ester
IUPAC: methyl 3-oxo-3-pyridin-3-ylpropanoate
中文名: 烟酰乙酸甲酯
英文名: Methyl nicotinoylacetate
分子式: C9H9NO3
分子量: 179.18

名称与别名

54950-20-8Methyl (3-pyridinecarbonyl)acetate3-Pyridinepropanoic acid, beta-oxo-, methyl ester3-Pyridinepropanoic acid, .beta.-oxo-, methyl esterRefChem:505231611-214-4Methyl nicotinoylacetatemethyl 3-oxo-3-(pyridin-3-yl)propanoatemethyl 3-oxo-3-pyridin-3-ylpropanoateMFCD00216524methyl 3-oxo-3-(3-pyridyl)propanoateMethyl3-oxo-3-(pyridin-3-yl)propanoate

展开更多名称

烟酰乙酸甲酯烟酰乙酸甲酯(95%)烟酰乙酸甲酯 100G3-氧代-3-(吡啶-3-基)丙酸甲酯BUTTPARK 18\10-46Methyl ntcotinoylacetateMethyl nicotinoylacetate,95%Methyl nicotinoylacetate, 95% 2.5GRbeta-oxo-3-pyridinepropanoicacimethylesterβ-Oxo-3-pyridinepropanoic acid methyl ester3-Oxo-3-(3-pyridyl)propionic acid methyl ester3-Pyridinepropanoic acid, β-oxo-, methyl ester

3-oxo-3-pyridin-3-ylpropionic acid methyl esterSCHEMBL82139Methyl 2-(nicotinoyl)acetateMethyl nicotinoylacetate, 97%SCHEMBL5397185DTXSID1068986SCHEMBL10542805SCHEMBL30489909

数据库标识

CAS: 54950-20-8
PubChem CID: 108645
DTXSID: DTXSID1068986
EC Number: 611-214-4
Nikkaji: J429.271E

性质

结构计算性质

XLogP: 0.5
极性表面积: 56.3 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 4
重原子: 13
形式电荷: 0
复杂度: 203

物理化学性质

熔点: 34 · 34-42 °C
沸点: 128 · 128-129 °C(Press: 1 Torr)
密度: 1.189 · 1.189±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
酸度系数(pKa): 9.45 · 9.45±0.46(Predicted)
形态: Crystalline Powder, Crystals and/or Chunks
颜色: White to yellow to brownish
水溶解性: neglegible
CAS 数据库: 54950 · 54950-20-8(CAS DataBase Reference)
EPA化学物质信息: Methyl nicotinoylacetate (54950-20-8)

安全与法规

GHS分类

GHS Classification · 4 条

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, P317, 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.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

tsca: TSCA listed
危险等级: IRRITANT
安全说明: 24/25
海关编码: 29333990
危险品标志: Xi

化学与工业

用途与制造

General Manufacturing Information3-Pyridinepropanoic acid, .beta.-oxo-, methyl ester: INACTIVE

上下游产品信息

上游原料

氢化钠烟酸甲酯乙酸甲酯

下游产品

[4-(3-吡啶基)呋咱-3-基]胺

试剂价格

42549 · 2.5g: 烟酰乙酸甲酯Methyl nicotinoylacetate, 95%, Thermo Scientific Chemicals — 1177元
XW025495020805 · 10g: 3-氧代-3-(吡啶-3-基)丙酸甲酯Methyl 3-oxo-3-(pyridin-3-yl)propanoate — 828元