Ridazolol , CAS No.83395-21-5

CAS: 83395-21-5 Cat. No.: R1045565 PubChem CID: 71265

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)OCC(CNCCNC2=C(C(=O)NN=C2)Cl)O)Cl
• IUPAC Name: 5-chloro-4-[2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylamino]-1H-pyridazin-6-one
• InChIKey: UUWABVCZFXKHSU-UHFFFAOYSA-N
• INCHI: 1S/C15H18Cl2N4O3/c16-11-3-1-2-4-13(11)24-9-10(22)7-18-5-6-19-12-8-20-21-15(23)14(12)17/h1-4,8,10,18,22H,5-7,9H2,(H2,19,21,23)
• Isomeric SMILES: C1=CC=C(C(=C1)OCC(CNCCNC2=C(C(=O)NN=C2)Cl)O)Cl
• Alternate CAS: 83395-21-5
• PubChem CID: 71265
• MeSH Entry Terms: 4-chloro-5-((2-((3-(2-chlorophenoxy)-2-hydroxypropyl)amino)ethyl)amino)-3(2H)-pyridazinone;ridazolol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Secondary alkylarylamines Alkyl aryl ethers Pyridazinones Aminopyridazines Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Lactams Azacyclic compounds Dialkylamines Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ether - Phenoxy compound - Alkyl aryl ether - Aminopyridazine - Pyridazinone - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Pyridazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Secondary alcohol - Lactam - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Ether - Secondary amine - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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: 373.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 372.076 Da
• Monoisotopic Mass: 372.076 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1