Daniquidone , CAS No.67199-66-0

CAS: 67199-66-0 Cat. No.: D1365142 PubChem CID: 71750

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43
• IUPAC Name: 8-amino-10H-isoindolo[1,2-b]quinazolin-12-one
• InChIKey: SRIOCKJKFXAKHK-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
• Isomeric SMILES: C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43
• Alternate CAS: 67199-66-0
• PubChem CID: 71750
• NSC Number: 320846
• MeSH Entry Terms: 8-aminoisoindolo(1,2-b)quinazolin-12(10H)one;batracylin;BAY H 2049;BAY H-2049;NSC 320846;NSC-320846

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Indoloquinazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Indoloquinazolines
• Alternative Parents: Quinazolinamines Isoindolones Isoindoles Indoles Benzenoids Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indoloquinazoline - Quinazolinamine - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Benzenoid - Amino acid or derivatives - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine 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

Chemical and Physical Properties

• Molecular Weight: 249.270 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 249.09 Da
• Monoisotopic Mass: 249.09 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 433.000
• 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: 1