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

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

グレード＆純度 ≥97%

Storage

Room temperature

仕様

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

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

代替CAS番号

139145-27-0

PubChem CID

9803788

MeSH用語

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
    • 分類 Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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