CL-25685 - ≥98% , CAS No.149358-58-7

CAS: 149358-58-7 Cat. No.: C416689 分子式: C₁₈H₁₅NO 分子量: 261.32

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

γ-secretase inhibitor; 5-HT3 Receptor Agonist;

Specifications

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

• ALogP: 3.53
• hba_count: 1
• HBD数: 1
• 回転可能な結合: 3

名前と識別子

• パブケム・シド: 504760143
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504760143
• カノニカル・スマイル: C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C=C2
• IUPAC Name: N-benzylnaphthalene-2-carboxamide
• InChIKey: DKPOPWSPIGABJL-UHFFFAOYSA-N
• INCHI: 1S/C18H15NO/c20-18(19-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2,(H,19,20)
• 異性体SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3C=C2
• 分子量: 261.32
• Reaxy-Rn: 3318554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3318554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Benzene and substituted derivatives Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

作用メカニズム

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 261.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 261.115 Da
• Monoisotopic Mass: 261.115 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 321.000
• 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