Rafigrelide , CAS No.1029711-88-3

CAS: 1029711-88-3 Cat. No.: R1330496 Molecular Weight: 284.14 EC Number: 690-725-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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.

Names and Identifiers

• Canonical Smiles: CC1(C(=O)NC2=NC3=C(CN21)C(=C(C=C3)Cl)Cl)C
• IUPAC Name: 6,7-dichloro-3,3-dimethyl-1,5-dihydroimidazo[2,1-b]quinazolin-2-one
• InChIKey: IGMDPBNGNRHCRW-UHFFFAOYSA-N
• INCHI: 1S/C12H11Cl2N3O/c1-12(2)10(18)16-11-15-8-4-3-7(13)9(14)6(8)5-17(11)12/h3-4H,5H2,1-2H3,(H,15,16,18)
• Molecular Weight: 284.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alpha amino acids and derivatives Imidazolinones Benzenoids Aryl chlorides N-acylimines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Aryl chloride - Aryl halide - Imidazolinone - Benzenoid - 2-imidazoline - Guanidine - N-acylimine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member 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: 284.140 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 283.028 Da
• Monoisotopic Mass: 283.028 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 424.000
• 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