AF-353 hydrochloride , CAS No.927887-18-1

CAS: 927887-18-1 Cat. No.: A953757 Número EC: 688-555-0 PubChem CID: 46837686

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC.Cl
• IUPAC Name: 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;hydrochloride
• InChIKey: QRBBKDZPXABQPE-UHFFFAOYSA-N
• INCHI: 1S/C14H17IN4O2.ClH/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16;/h4-7H,1-3H3,(H4,16,17,18,19);1H
• Isómeros SMILES: CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC.Cl
• CAS alternativo: 927887-18-1
• PubChem CID: 46837686

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles Iodobenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organoiodides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Cumene - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Iodobenzene - Halobenzene - Alkyl aryl ether - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Iodoalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl iodide - Vinyl halide - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 436.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 436.016 Da
• Monoisotopic Mass: 436.016 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 334.000
• 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: 2

XLogP3