methyl 8-aminoquinoline-4-carboxylate

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/C11H10N2O2/c1-15-11(14)8-5-6-13-10-7(8)3-2-4-9(10)12/h2-6H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccnc2c1cccc2N, and by the IUPAC name[cheminf_000107]: methyl 8-aminoquinoline-4-carboxylate.

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-34557

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)

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

本条目对应一种与分子[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/C11H10N2O2/c1-15-11(14)8-5-6-13-10-7(8)3-2-4-9(10)12/h2-6H,12H2,1H3；标准SMILES描述符[cheminf_000007]：COC(=O)c1ccnc2c1cccc2N；其IUPAC命名[cheminf_000107]为：8-氨基喹啉-4-羧酸甲酯。
该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其标准SMILES描述符[cheminf_000007]为：
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）中的注册样本编号为：CRS-34557。
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱（ATR-FTIR）
CHMO:0000593 | 1H核磁共振波谱（1H NMR）
CHMO:0000595 | 13C核磁共振波谱（13C NMR）
CHMO:0002541 | 高分辨电喷雾电离飞行时间质谱（HR-ESI-TOF-MS）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）的分子档案库，其样本编号为：
所用本体：
CHEBI - 生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（chemical information ontology，即关于化学实体的信息实体）
CHMO - 化学方法本体（Chemical Methods Ontology）
OBI - 生物调查本体（Ontology for Biomedical Investigations）