WAY-313013 - 10mM in DMSO , CAS No.326898-76-4

CAS: 326898-76-4 Cat. No.: W423331 分子式: C₁₂H₁₄BrNO₂ 分子量: 284.14906 PubChem CID: 532149

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

p38a Mitogen-Activated Protein Kinase Inhibitors; histamine-3 (H3) receptor ligands.

Specifications

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

製品の性質

• ALogP: 2.145
• HBD数: 1
• 回転可能な結合: 3

名前と識別子

• パブケム・シド: 528767865
• カノニカル・スマイル: C1CC(OC1)CNC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: 4-bromo-N-(oxolan-2-ylmethyl)benzamide
• InChIKey: NEEWRHZFBXHGKM-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h3-6,11H,1-2,7-8H2,(H,14,15)
• 異性体SMILES: C1CC(OC1)CNC(=O)C2=CC=C(C=C2)Br
• PubChem CID: 532149
• 分子量: 284.14906

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Tetrahydrofurans Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Tetrahydrofuran - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 284.150 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 283.021 Da
• Monoisotopic Mass: 283.021 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1