R-56109 hydrochloride

CAS 84163-13-3  ·  C₁₂H₁₄ClFN₂O  ·  MW 256.70 g/mol

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3D模型R-56109 hydrochloride，CAS 84163-13-3，分子式C₁₂H₁₄ClFN₂O, 摩尔质量 256.70 g/mol
关于 R-56109 hydrochloride

R-56109 hydrochloride 是一种化学品，登记号为 CAS 84163-13-3，分子式为 C₁₂H₁₄ClFN₂O，摩尔质量为 256.70 g/mol。

该分子包含 31 个原子，通过 32 个化学键连接。 该化合物的完整系统 IUPAC 名称为 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;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 = 38.1 Ų，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 formulaC₁₂H₁₄ClFN₂O
Molar mass256.70 g/mol
IUPAC6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
SMILESC1CNCCC1C2=NOC3=C2C=CC(=C3)F.Cl
InChIKeyCWPSRUREOSBKBQ-UHFFFAOYSA-N
logP (XLogP3)—
PSA38.1 Ų
HBD / HBA2 / 4
PubChem CIDCID 11334359 ↗
GHS 安全

信号词: 危险

GHS06
GHS06
GHS07
GHS07
GHS09
GHS09
科学文献

Brak articles naukowych dla CAS 84163-13-3 w PubMed / OpenAlex / Semantic Scholar.

同义词
84163-13-3 · 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride · R-56109 hydrochloride · X3U18DS1Y7 · 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride · 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole monohydrochloride · 1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1) · 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride · RefChem:872107 · DTXCID90155573 · 700-303-4 · 6-Fluoro-3-(4-piperidyl)-1,2-benzisoxazole hydrochloride · 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride · 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HCl · MFCD06658529
数据来源
相关分子
📜 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.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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/11334359
  9. 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)
R-56109 hydrochloride (CAS 84163-13-3), C₁₂H₁₄ClFN₂O - 3D ball-and-stick molecular model, engraved element symbols (C H Cl F N O), MolGod STL preview下载图片

MG-STL-84163-13-3-ENGRAVED · 384,138 △ · 18 MB · SHA-256 e02770a164b8b795

下载 3D 模型 · ENGRAVED · C H Cl F N O

R-56109 hydrochloride (CAS 84163-13-3), C₁₂H₁₄ClFN₂O - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-84163-13-3-NORMAL · 13,376 △ · 653 KB · SHA-256 41b2fe4ef4331399

下载 3D 模型

模型
R-56109 hydrochloride · 84163-13-3
InChIKey
CWPSRUREOSBKBQ-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 — R-56109 hydrochloride (CAS 84163-13-3)
许可与来源记录
R-56109 hydrochloride (CAS 84163-13-3) →
MolGod 分子记录
R-56109 hydrochloride →
源数据
PubChem CID 11334359 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
41b2fe4ef4331399e21e97a9cfbc3f0b37825561213c9d20287a7bc9b1985a49
MD5 (STL)
8b2e63adb293a85715f56596182bc7a9
模型标识符
MG-STL-84163-13-3
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.
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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。

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