CAS 626-35-7|Ethyl nitroacetate 97%|nitroacetic acid ethyl ester|Ethyl nitroacetate|ethyl 2-nitroacetate|ethyl 2-nitroacetate|Ethyl nitroacetate|硝基乙酸乙酯|2-Nitroacetic Acid Ethyl Ester|NSC 42302...

基本信息

化学结构

分子式

C₄H₇NO₄

分子量

133.10268

精确质量

133.03750771

电荷

InChI

InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3

InChIKey

FTKASJMIPSSXBP-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)CC(=O)OCC

Isomeric Smiles

C(=O)(C[N+](=O)[O-])OCC

计算属性

JChem

Acid pKa

7.6574793

质子受体

质子供体

LogD (pH = 5.5)

0.006512483

LogD (pH = 7.4)

-0.18125091

Log P

0.009519962

摩尔折射率

27.1857

极化性

10.999308

极化表面积

69.44

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

Ethyl nitroacetate 97%Ethyl nitroacetateethyl 2-nitroacetateEthyl nitroacetate硝基乙酸乙酯2-Nitroacetic Acid Ethyl EsterNSC 42302Ethyl 2-NitroacetateEthyl NitroacetateNitroacetic Acid Ethyl Ester

IUPAC标准名

ethyl 2-nitroacetate

IUPAC传统名

nitroacetic acid ethyl ester

名称和标识

数据登录号

EC号

CAS号

MDL号

Beilstein号

PubChem SID

2485154016097288324886540

PubChem CID

69379

数据登录号

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Sigma Aldrich

192333

包装
5, 25 g in glass bottle

TRC

E925215

Ethyl Nitroacetate is an ester of nitrocarboxylic acid used as an intermediate in the preparation of unsubstituted amino acids.

描述信息

参考文献

PubChem文献

数据源提供

• Sidorin, G.I.: Gig. Aspe. Okhr. Zdor. Nasel., 144 (1977)

• Reacts with 2,3-epoxyaldehydes to give 3-ethoxycarbonyl-4-hydroxy-5-(1-hydroxyalkyl)-2-isoxazoline-2-oxides: J. Org. Chem., 55, 781 (1990):

• Similarly, reaction with ɑ-bromo enones gives 5-acyl-3-(ethoxycarbonyl)-2-isoxazoline-2-oxides by a tandem conjugate addition - ring closure: J. Org. Chem., 60,6624 (1995).

• In the presence of the Mitsunobu reagent (PPh₃/DEAD) oxidizes alcohols to carbonyl compounds: Tetrahedron Lett., 22, 2295 (1981).

• For a review of the use of nitroacetic acid and its esters in organic synthesis, see: Synthesis, 666 (1979).

• Conjugate addition to various enones, followed by reductive cyclization with Formamidinesulfinic acid, A11885, provides a convenient new route to pyrroles: Tetrahedron Lett., 36, 9469 (1995). For examples with reaction schemes, see 2-Benzylidenecyclohexanone, L13434 and 3-Penten-2-one, L13031.

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

别名

IUPAC标准名

ethyl 2-nitroacetate

IUPAC传统名

nitroacetic acid ethyl ester

数据登录号

EC号

CAS号

MDL号

Beilstein号

PubChem SID

2485154016097288324886540

PubChem CID

69379

描述信息

Sigma Aldrich

192333

包装
5, 25 g in glass bottle

TRC

E925215

Ethyl Nitroacetate is an ester of nitrocarboxylic acid used as an intermediate in the preparation of unsubstituted amino acids.

参考文献

PubChem文献

数据源提供

• Sidorin, G.I.: Gig. Aspe. Okhr. Zdor. Nasel., 144 (1977)

• Reacts with 2,3-epoxyaldehydes to give 3-ethoxycarbonyl-4-hydroxy-5-(1-hydroxyalkyl)-2-isoxazoline-2-oxides: J. Org. Chem., 55, 781 (1990):

• Similarly, reaction with ɑ-bromo enones gives 5-acyl-3-(ethoxycarbonyl)-2-isoxazoline-2-oxides by a tandem conjugate addition - ring closure: J. Org. Chem., 60,6624 (1995).

• In the presence of the Mitsunobu reagent (PPh₃/DEAD) oxidizes alcohols to carbonyl compounds: Tetrahedron Lett., 22, 2295 (1981).

• For a review of the use of nitroacetic acid and its esters in organic synthesis, see: Synthesis, 666 (1979).

生物活性

PubChem BioAssay

化合物性质

化合物信息

ID:9576