Kynuramine - ≥95% , CAS No.363-36-0

CAS: 363-36-0 Cat. No.: K1368786 分子式: C₉H₁₂N₂O 分子量: 164.2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C(=C1)C(=O)CCN)N
• IUPAC Name: 3-amino-1-(2-aminophenyl)propan-1-one
• InChIKey: QLPVTIQQFGWSQQ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2
• 分子量: 164.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Beta-amino ketones Vinylogous amides Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Aniline or substituted anilines - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Vinylogous amide - Organopnictogen compound - Amine - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: substituted aniline - primary amino compound - aromatic ketone

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

化学的性質と物理的性質

• 分子量: 164.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 164.095 Da
• Monoisotopic Mass: 164.095 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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. Yi-Kao Hu, Ayzohra Ablat, Xiao-Lin Bai, Xiang Yin, Chao Ma, Xun Liao.  (2025)  Phenolamides from Rootstocks of Lycium ruthenicum Murr by Ligand Fishing and Their Neuroprotective Effects.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40168528] [10.1021/acs.jafc.4c11099]

2. Wei Li, Yan Guo, Xiaoli Wang, Chunyan Yang, Jiang Zhu, Zhongcheng Cao.  (2026)  Design, synthesis and biological evaluation of donepezil-safinamide hybrids as dual AChE and MAO-B inhibitor for Alzheimer’s disease treatment.  JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY,      [PMID:41645766] [10.1080/14756366.2026.2622769]