Anagrelide Hydrochloride Hydrate , CAS No.823178-43-4

CAS: 823178-43-4 Cat. No.: A973079 Summenformel: C₁₀H₁₀Cl₃N₃O₂ Molekulargewicht: 310.600 EG-Nummer: 805-322-2

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Aktionsart

INHIBITOR

Namen und Kennungen

Kanonisches Lächeln

C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.O.Cl

IUPAC Name

6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrate;hydrochloride

InChIKey

YLFXXKJQBOJJIX-UHFFFAOYSA-N

INCHI

1S/C10H7Cl2N3O.ClH.H2O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;;/h1-2H,3-4H2,(H,13,14,16);1H;1H2

Molekulargewicht

310.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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 Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Alpha-amino acid or derivatives - Benzenoid - Imidazolinone - Aryl halide - Aryl chloride - 2-imidazoline - N-acylimine - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 310.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 308.984 Da
• Monoisotopic Mass: 308.984 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 360.000
• 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: 3

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