4-氧代-3,4-二氢吡啶-1(2H)-羧酸苄酯

Benzyl 3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylate

HCID 11368235

笔记反应

子结构检索查找相似结构

基本信息

CAS: 185847-84-1
标准SMILES: O=C1C=CN(C(=O)OCc2ccccc2)CC1
InChIKey: OAKHYPNVCUHASC-UHFFFAOYSA-N
分子式: C13H13NO3
平均分子量: 231.25 g/mol
单同位素质量: 231.08954328

名称与标识

首选名称: Benzyl 3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylate
IUPAC: benzyl 4-oxo-2,3-dihydropyridine-1-carboxylate
中文名: 4-氧代-3,4-二氢吡啶-1(2H)-羧酸苄酯
英文名: Benzyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
分子式: C13H13NO3
分子量: 231.25

名称与别名

Benzyl 3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylateRefChem:566613696-191-9185847-84-1Benzyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylateBenzyl 4-oxo-2,3-dihydropyridine-1-carboxylatebenzyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylateMFCD08437477SCHEMBL3071662DTXSID90463761OAKHYPNVCUHASC-UHFFFAOYSA-NKHA84784

展开更多名称

1-CBZ-2,3-二氢吡啶-4(1H)-酮4-氧代-3,4-二氢吡啶-1(2H)-羧酸苄酯4-氧代-3,4-二氢吡啶-1(2H)-甲酸苄酯Benzyl 4-oxo-3,4-dihydropyridine-1(2H)Benzyl3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylate3,4 dihydro-4-oxo-1(2H)-pyridinecarboxylic acid benzyl ester1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, phenylmethyl esterBenzyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate ISO 9001：2015 REACH3,4-dihydro-4-oxo-1(2H)-pyridinecarboxylic acid benzyl ester,N-carbobenzyloxy-2,3-dihydropyrid-4-one,1-N-(benzyloxycarbonyl)-1,4,5,6-tetrahydro-4-

AKOS015969439EG-0027SB116801-Cbz-2,3-dihydropyridin-4(1H)-oneDA-17762SY123703CS-0035499F468934

数据库标识

CAS: 185847-84-1
PubChem CID: 11368235
DTXSID: DTXSID90463761
EC Number: 696-191-9
Nikkaji: J2.054.331K

性质

结构计算性质

XLogP: 1.2
极性表面积: 46.6 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 3
重原子: 17
形式电荷: 0
复杂度: 319

物理化学性质

熔点: 72 · 72-73 °C
沸点: 382.2 · 382.2±42.0 °C(Predicted)
密度: 1.245 · 1.245±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
形态: powder
酸度系数(pKa): -4.31 · -4.31±0.20(Predicted)
颜色: Faint lemon
InChI: InChI=1S/C13H13NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
InChIKey: OAKHYPNVCUHASC-UHFFFAOYSA-N
SMILES: C1N(C(OCC2=CC=CC=C2)=O)C=CC(=O)C1

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全数据

海关编码: 2933399990

化学与工业

上下游产品信息

下游产品

Benzyl 5-broMo-4-oxo-3,4-dihydropyridine-1(2H)-carboxylate 1-CBZ-2-丙基-4-哌啶酮

供应商73 家

奥思恩（北京）科技有限公司18201687790 18201687790 · [email protected]

青岛鼎新海诺商贸有限公司18661607483

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

化合物笔记

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