methyl 4-carbamoyl-2-iodo-benzoate

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/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1I)C(=O)N, and by the IUPAC name[cheminf_000107]: methyl 4-carbamoyl-2-iodobenzoate. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: 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-33687 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 187.0 - 188.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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

本实体为与某分子[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
1. InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12)
2. 标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COC(=O)c1ccc(cc1I)C(=O)N
3. IUPAC名称（IUPAC name）[cheminf_000107]：4-氨基甲酰基-2-碘苯甲酸甲酯（methyl 4-carbamoyl-2-iodobenzoate）

该物理化学实体[CHEBI_24431]带有组分溶剂（component solvent）[CHEBI_46787]，该溶剂可通过标准SMILES描述符[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]在研究数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-33687

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]表征：
- 熔点描述符（Melting point descriptor）[CHEMINF_000256]：187.0 ~ 188.0 ℃
- 沸点描述符（Boiling point descriptor）[CHEMINF_000257]：（未提供具体数值）
- 折射率描述符（Refractive index descriptor）[CHEMINF_000253]：（未提供具体数值）

该物理化学实体[CHEBI_24431]还可通过以下检测分析（assays）[OBI:0000070][CHMO:0001133]表征：
1. CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
2. CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）
3. CHMO:0000485 | 高分辨电喷雾电离质谱法（high-resolution electrospray ionisation mass spectrometry，HRESIMS）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT，Karlsruhe Institute of Technology）的分子档案库，对应的样本编号为：

所用本体包括：
1. CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
2. CHEMINF：化学信息本体（chemical information ontology，用于描述化学实体相关信息实体的本体）
3. CHMO：化学方法本体（Chemical Methods Ontology）
4. OBI：生物调查本体（Ontology for Biomedical Investigations）