Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate

HCID 329608

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39070-13-8
標準SMILES: CCOC(=O)c1cnc([N+](=O)[O-])n1C
InChIKey: VRARWXJAWCRJCX-UHFFFAOYSA-N
分子式: C7H9N3O4
平均分子量: 199.16 g/mol
単同位体質量: 199.05930578

名称と識別子

優先名称: Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate
IUPAC: ethyl 3-methyl-2-nitroimidazole-4-carboxylate
英語名: Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate
分子式: C7H9N3O4
分子量: 199.16

名称と別名

39070-13-8Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylateETHYL 3-METHYL-2-NITRO-3H-IMIDAZOLE-4-CARBOXYLATEethyl 3-methyl-2-nitroimidazole-4-carboxylateEthyl 1-Methyl-2-nitroiMidazole-5-carboxylateMFCD17926380NSC3133985-carbethoxy-1-methyl-2-nitroimidazoleSCHEMBL1978459DTXSID60317247VRARWXJAWCRJCX-UHFFFAOYSA-NAKOS027252914

名称をさらに表示

1-methyl-2-nitro-1H-imidazole-5-carboxylateethyl 1-N-methyl-2-nitro-1H-imidazole-5-carboxylateEthyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate-51H-IMidazole-5-carboxylic acid, 1-Methyl-2-nitro-, ethyl ester

NSC-313398AS-37786SY242479DB-095925ethyl 3-methyl-2-nitro-imidazole-4-carboxylateEthyl1-methyl-2-nitro-1H-imidazole-5-carboxylateF468484

データベース識別子

CAS: 39070-13-8
PubChem CID: 329608
DTXSID: DTXSID60317247
Nikkaji: J1.152.288B

物性

構造計算による物性

XLogP: 0.9
極性表面積: 89.9 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 240

物理化学的性質

沸点: 379.2 · 379.2±34.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): -1.61 · -1.61±0.25(Predicted)
InChI: InChI=1S/C7H9N3O4/c1-3-14-6(11)5-4-8-7(9(5)2)10(12)13/h4H,3H2,1-2H3
InChIKey: VRARWXJAWCRJCX-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)N(C)C(C(OCC)=O)=CN=1

化学と産業

応用分野

使用Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate is a pharmaceutical intermediate compound that can be used in organic synthetic materials or pharmaceutical product preparation.

上流・下流製品情報

上流原料

2-アミノ-3-メチル-3H-イミダゾール-4-カルボン酸エチル

下流製品

1-Methyl-2-nitro-1H-iMidazole-5-carboxylic acid

サプライヤー50 社

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

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

T&W GROUP021-61551611 13296011611 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

化合物ノート

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