Ethyl 3-ethoxy-3-iminopropionate hydrochloride

Name: Ethyl 3-ethoxy-3-iminopropionate hydrochloride (CAS 2318-25-4) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 2318-25-4 · C₇H₁₃NO₃·HCl · MW 195.64 g/mol

模型视图

3D球棍模型
3D骨架模型
3D空间填充模型
二维结构

关于 Ethyl 3-ethoxy-3-iminopropionate hydrochloride

Ethyl 3-ethoxy-3-iminopropionate hydrochloride 是一种化学品，登记号为 CAS 2318-25-4，分子式为 C₇H₁₃NO₃·HCl，摩尔质量为 195.64 g/mol。

该分子包含 26 个原子，通过 24 个化学键连接。该化合物的完整系统 IUPAC 名称为 ethyl 3-ethoxy-3-iminopropanoate;hydrochloride。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，极性表面积 PSA = 59.4 Å²，2 个氢键供体和 4 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₇H₁₃NO₃·HCl
Molar mass	195.64 g/mol
IUPAC	ethyl 3-ethoxy-3-iminopropanoate;hydrochloride
SMILES	`CCOC(=N)CC(=O)OCC.Cl`
InChIKey	`HYMXUYQKXCHWDC-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	59.4 Å²
HBD / HBA	2 / 4
PubChem CID	CID 75345 ↗

GHS 安全

信号词: 警告

GHS07

科学文献

Brak articles naukowych dla CAS 2318-25-4 w PubMed / OpenAlex / Semantic Scholar.

同义词

2318-25-4 · ethyl 3-ethoxy-3-iminopropanoate hydrochloride · Ethyl 3-ethoxy-3-iminopropionate hydrochloride · Ethyl carbethoxyacetimidate hydrochloride · Propanoic acid, 3-ethoxy-3-imino-, ethyl ester, hydrochloride · Ethyl beta-ethoxy-beta-iminopropionate hydrochloride · A8DE3DHG8U · DTXCID7026994 · Acetic acid, (1-ethoxyformimidoyl)-, ethyl ester, hydrochloride · NSC-104122 · Ethyl .beta.-ethoxy-.beta.-iminopropionate hydrochloride · 3-ethoxy-3-iminopropanoic acid ethyl ester hydrochloride · RefChem:138691 · ETHYL (ETHOXYCARBONYL)ACETIMIDATE HYDROCHLORIDE · ETHYL 2-(ETHOXYCARBONYL)ACETIMIDATE HYDROCHLORIDE

数据来源

📊 PubChem CID 75345 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

相关分子

Ethylene (CAS 74-85-1) CAS 74-85-1 · C2H4 Theophylline; 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS 58-55-9) CAS 58-55-9 · C7H8N4O2 Quinolin-8-ol (CAS 148-24-3) CAS 148-24-3 · C9H7NO Naphthalene (CAS 91-20-3) CAS 91-20-3 · C10H8 1-phenylethylamine (CAS 618-36-0) CAS 618-36-0 · C8H11N Chloroform (CAS 67-66-3) CAS 67-66-3 · CHCl3

📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

1 stereo element(s) undefined in the source record (0 stereocentre(s), 1 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/75345
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Ethyl 3-ethoxy-3-iminopropionate hydrochloride (CAS 2318-25-4), C₇H₁₃NO₃·HCl - 3D ball-and-stick molecular model, engraved element symbols (C H N O Cl), MolGod STL preview

MG-STL-2318-25-4-ENGRAVED · 314,682 △ · 15 MB · SHA-256 9ca6272c557fa395

下载 3D 模型 · ENGRAVED · C H N O Cl

Ethyl 3-ethoxy-3-iminopropionate hydrochloride (CAS 2318-25-4), C₇H₁₃NO₃·HCl - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-2318-25-4-NORMAL · 10,816 △ · 528 KB · SHA-256 d0dbf99c9c1d2efc

下载 3D 模型

模型: Ethyl 3-ethoxy-3-iminopropionate hydrochloride · 2318-25-4
InChIKey: HYMXUYQKXCHWDC-UHFFFAOYSA-N
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: MolGod Scientific — Ethyl 3-ethoxy-3-iminopropionate hydrochloride (CAS 2318-25-4)
许可与来源记录: Ethyl 3-ethoxy-3-iminopropionate hydrochloride (CAS 2318-25-4) →
MolGod 分子记录: Ethyl 3-ethoxy-3-iminopropionate hydrochloride →
源数据: PubChem CID 75345 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): d0dbf99c9c1d2efcd7ee81370a36eed3a6f376956f9e2b46a3205eebcf7452fb
MD5 (STL): d73df0f64b28954d27bb3c0ac362d3c8
模型标识符: MG-STL-2318-25-4
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (528 KB)📄 下载 3D 模型 · ENGRAVED · C H N O Cl · (15 MB)

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。