3-hydroxy-2-(4-methoxyphenyl)isoindolin-1-one

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C15H13NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N1C(O)c2c(C1=O)cccc2, and by the IUPAC name[cheminf_000107]: 3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N1C(O)c2c(C1=O)cccc2 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-33464 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 160.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000498 | high-resolution mass spectrometry (HRMS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本数据集对应一个与分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C15H13NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3
标准SMILES描述符[cheminf_000007]：COc1ccc(cc1)N1C(O)c2c(C1=O)cccc2
同时可通过IUPAC名称[cheminf_000107]表征为：3-羟基-2-(4-甲氧基苯基)-3H-异吲哚-1-酮。

该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征为：COc1ccc(cc1)N1C(O)c2c(C1=O)cccc2。

该物理化学实体[CHEBI_24431]在科研数据仓库chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-33464。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：160.0 (°C)
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下检测方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000473 | 大气压化学电离质谱法（APCI MS）
CHMO:0000630 | 红外吸收光谱法（IR）
CHMO:0000498 | 高分辨质谱法（HRMS）

该物理化学实体[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（KIT）分子档案库，所用本体包括：
CHEBI - 生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（chemical information ontology）
CHMO - 化学方法本体（Chemical Methods Ontology）
OBI - 生物医学调查本体（Ontology for Biomedical Investigations）