Risperidone mesylate - ≥98% , CAS No.666179-96-0

CAS: 666179-96-0 Cat. No.: R970338 PubChem CID: 10413870

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.CS(=O)(=O)O
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;methanesulfonic acid
• InChIKey: OJUQOWYTFBZUKJ-UHFFFAOYSA-N
• INCHI: 1S/C23H27FN4O2.CH4O3S/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;1-5(2,3)4/h5-6,14,16H,2-4,7-13H2,1H3;1H3,(H,2,3,4)
• Isomeric SMILES: CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.CS(=O)(=O)O
• PubChem CID: 10413870

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Benzisoxazoles Aralkylamines Pyrimidones Aryl fluorides Pyridines and derivatives Piperidines Benzenoids Alkanesulfonic acids Sulfonyls Organosulfonic acids Heteroaromatic compounds Isoxazoles Methanesulfonates Lactams Trialkylamines Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Not available
• Substituents: Pyridopyrimidine - Benzisoxazole - Aralkylamine - Pyrimidone - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Pyrimidine - Benzenoid - Azole - Isoxazole - Methanesulfonate - Heteroaromatic compound - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Lactam - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 506.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 506.2 Da
• Monoisotopic Mass: 506.2 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 823.000
• 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: 2

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