1-quinoxalin-2-ylethanone

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/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)c1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: 1-quinoxalin-2-ylethanone.

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-27540

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 73.6 - 77.3 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

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[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/C10H8N2O/c1-7(13)10-6-11-8-4-2-3-5-9(8)12-10/h2-6H,1H3；标准SMILES描述符[cheminf_000007]：CC(=O)c1cnc2c(n1)cccc2；IUPAC名称[cheminf_000107]：1-喹喔啉-2-基乙酮。

该物理化学实体[CHEBI_24431]含有组分溶剂[CHEBI_46787]，其标准SMILES描述符[cheminf_000007]为：

该物理化学实体[CHEBI_24431]在科研数据仓储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-27540

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]：73.6 ~ 77.3 ℃
沸点描述符[CHEMINF_000257]：无数据
折射率描述符[CHEMINF_000253]：无数据

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:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）分子档案库，其样本编号为：

所用本体如下：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（针对化学实体的信息实体本体）
CHMO：化学方法本体
OBI：生物医学调查本体