Parogrelil - ≥97% , CAS No.139145-27-0

CAS: 139145-27-0 Cat. No.: P1060865 PubChem CID: 9803788

QUALITÉ & PURETÉ ≥97%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC(=CN=C1)CNC2=C(C(=O)NN=C2OCCCC3=CC=C(C=C3)Cl)Br

IUPAC Name

5-bromo-3-[3-(4-chlorophenyl)propoxy]-4-(pyridin-3-ylmethylamino)-1H-pyridazin-6-one

InChIKey

YJMYSLFFZJUXOA-UHFFFAOYSA-N

INCHI

1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26)

Isomères SMILES

C1=CC(=CN=C1)CNC2=C(C(=O)NN=C2OCCCC3=CC=C(C=C3)Cl)Br

CAS alternatif

139145-27-0

PubChem CID

9803788

Termes d'entrée MeSH

4-bromo-6-(3-(4-chlorophenyl)propoxy)-5-(3-pyridylmethylamino)-3(2H)-pyridazinone hydrochloride;NM-702;NT 702;NT-702;NT702 cpd;parogrelil hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Secondary alkylarylamines Alkyl aryl ethers Aminopyridazines Aralkylamines Chlorobenzenes Pyridines and derivatives Aryl bromides Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Aminopyridazine - Aralkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Pyridazinone - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Secondary amine - Ether - Azacycle - Organochloride - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 449.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 448.03 Da
• Monoisotopic Mass: 448.03 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 576.000
• 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