AC-430 - ≥97% , CAS No.1359828-49-1

CAS: 1359828-49-1 Cat. No.: A173557 Formula: C₁₉H₁₇BrFN₅O Peso molecolare: 430.274

GRADE & PURITY ≥97%

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Tipo di azione

INHIBITOR

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C(C4=CC=C(C=C4)F)O.Br
• IUPAC Name: (4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]methanol;hydrobromide
• InChIKey: OXLABSVIPVOENF-UHFFFAOYSA-N
• INCHI: 1S/C19H16FN5O.BrH/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12;/h2-10,17,26H,1H3,(H2,21,22,23,24,25);1H
• Isomeri SMILES: CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C(C4=CC=C(C=C4)F)O.Br
• Peso molecolare: 430.274
• Reaxy-Rn: 22261126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22261126&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Fluorobenzenes Aminopyrimidines and derivatives Imidolactams Aryl fluorides Pyrazoles Heteroaromatic compounds Secondary alcohols Secondary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives Hydrobromides Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Pyrazole - Azole - Secondary alcohol - Azacycle - Secondary amine - Hydrobromide - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Alcohol - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

• Peso molecolare: 430.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 429.06 Da
• Monoisotopic Mass: 429.06 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 461.000
• 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: 2

XLogP3

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1359828-49-1, the molecular formula is C19H17BrFN5O, and the molecular weight is 430.274 g/mol. InChIKey OXLABSVIPVOENF-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.