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

CAS: 326898-76-4 Cat. No.: W423331 Formula: C₁₂H₁₄BrNO₂ Peso molecolare: 284.14906 PubChem CID: 532149

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 2.145
• Conteggio HBD: 1
• Legame rotabile: 3

Nomi e identificatori

• Pubchem Sid: 528767865
• Sorrisi canonici: 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)
• Isomeri SMILES: C1CC(OC1)CNC(=O)C2=CC=C(C=C2)Br
• PubChem CID: 532149
• Peso molecolare: 284.14906

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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