Pagoclone - ≥98% , CAS No.133737-32-3

CAS: 133737-32-3 Cat. No.: P1367539 Molecular Weight: 407.9 PubChem CID: 131664

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl
• IUPAC Name: 2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-3H-isoindol-1-one
• InChIKey: HIUPRQPBWVEQJJ-UHFFFAOYSA-N
• INCHI: 1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
• Isomeric SMILES: CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl
• Alternate CAS: 133737-48-1,133737-32-3
• PubChem CID: 131664
• MeSH Entry Terms: 2-(7-chloro-1.8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-1H-isoindol-1-one;pagoclone;RP 62955
• Molecular Weight: 407.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Isoindolones Isoindoles 2-halopyridines Aryl chlorides Benzenoids Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Ketones Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Naphthyridine - Isoindoline - Isoindole - Isoindole or derivatives - 2-halopyridine - Aryl chloride - Aryl halide - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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: 407.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 407.14 Da
• Monoisotopic Mass: 407.14 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 613.000
• 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