Isoquine , CAS No.1643-45-4

CAS: 1643-45-4 Cat. No.: I667780 分子式: C₂₀H₂₂ClN₃O 分子量: 355.9 PubChem CID: 2166

Synonyms

ISOQUINE | 5-[(7-Chloro-4-quinolyl)amino]-2-[(diethylamino)methyl]phenol | 5-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol | MFCD00599415 | 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol | NINDS_000687 | Spectrum_000046 | Sp

Storage

Room temperature

Specifications

同義語

ISOQUINE | 5-[(7-Chloro-4-quinolyl)amino]-2-[(diethylamino)methyl]phenol | 5-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol | MFCD00599415 | 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol | NINDS_000687 | Spectrum_000046 | Sp

保管条件

Room temperature

製品の性質

• ALogP: 2.6

名前と識別子

• カノニカル・スマイル: CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
• IUPAC Name: 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
• InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N
• INCHI: 1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
• 異性体SMILES: CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
• PubChem CID: 2166
• 分子量: 355.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines m-Aminophenols Phenylmethylamines Aniline and substituted anilines Benzylamines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aminopyridines and derivatives Aralkylamines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Secondary amines Hydrocarbon derivatives Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Haloquinoline - 4-aminoquinoline - Aminophenol - M-aminophenol - Phenylmethylamine - Benzylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Azacycle - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 355.900 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 355.145 Da
• Monoisotopic Mass: 355.145 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Mujie Liu, Yuheng Wang, Haodong Wang, Lihong Qi, Yuxuan Shang, Jiajie Song, Xiulong Feng, Yiwei Chen, Waqar Ali Memon, Yuping Shen, Xiaodong Wu, Jiangbei Cao, Yifan Zhao, Zhuangde Jiang, Dingxin Liu, Shareen Shafique, Shengtao Li, Guanghao Lu, Zhixiang Wei, Zhijie Liu, Kun Zhou, Yuping Quan, Xiaoyu Zhang, Xin Zou, Xuefeng Wang, Na Liu, Yaqing Zhang, Yiwei Hu, Chao Han, Wen Wang.  (2025)  Electret-Inspired Charge-Injected Hydrogel for Scar-Free Healing of Bacterially Infected Burns Through Bioelectrical Stimulation and Immune Modulation.  Advanced Science,      [PMID:39951351] [10.1002/advs.202411889]

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1643-45-4, the molecular formula is C20H22ClN3O, and the molecular weight is 355.9 g/mol. InChIKey QGFYFOHMBDMGBZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.