VRX-0466617 , CAS No.926906-64-1

CAS: 926906-64-1 Cat. No.: V669798 Formule: C₁₉H₂₀BrN₅O₂S Poids moléculaire: 462.4 PubChem CID: 25166905

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

3.3

Noms et identifiants

Sourires canoniques

CC(CO)NC(=N)C1=C(NC2=CC=C(NC3=CC=C(Br)C=C3)C=C2)SN=C1O

IUPAC Name

5-[4-(4-bromoanilino)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

InChIKey

YFQDMCVTQPZMAQ-UHFFFAOYSA-N

INCHI

1S/C19H20BrN5O2S/c1-11(10-26)22-17(21)16-18(27)25-28-19(16)24-15-8-6-14(7-9-15)23-13-4-2-12(20)3-5-13/h2-9,11,23-24,26H,10H2,1H3,(H2,21,22)(H,25,27)

Isomères SMILES

CC(CO)N=C(C1=C(SNC1=O)NC2=CC=C(C=C2)NC3=CC=C(C=C3)Br)N

PubChem CID

25166905

Poids moléculaire

462.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Bromobenzenes Aminothiazoles Aryl bromides Primary aromatic amines Vinylogous amides Heteroaromatic compounds Lactams Secondary amines Carboximidamides Carboxamidines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organobromides Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Bromobenzene - Halobenzene - 1,2-thiazolamine - Aryl bromide - Aryl halide - Primary aromatic amine - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Lactam - Amidine - Azacycle - Carboxylic acid amidine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Carboximidamide - Organic nitrogen compound - Amine - Alcohol - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 462.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 461.052 Da
• Monoisotopic Mass: 461.052 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 613.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 926906-64-1, the molecular formula is C19H20BrN5O2S, and the molecular weight is 462.4 g/mol. InChIKey YFQDMCVTQPZMAQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.