Abaperidone - ≥95% , CAS No.183849-43-6

CAS: 183849-43-6 Cat. No.: A1358401 PubChem CID: 3037308

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO

IUPAC Name

7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(hydroxymethyl)chromen-4-one

InChIKey

ICAXEUYZCLRXKY-UHFFFAOYSA-N

INCHI

1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2

Isomeric SMILES

C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO

Alternate CAS

183849-43-6

PubChem CID

3037308

MeSH Entry Terms

7-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)propoxy)-3-(hydroxymethyl)chromen-4-one;abaperidone;FI 8602;FI-8602

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Benzisoxazoles Phenol ethers Alkyl aryl ethers Pyranones and derivatives Aralkylamines Piperidines Aryl fluorides Heteroaromatic compounds Isoxazoles Trialkylamines Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organofluorides Aromatic alcohols Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Benzisoxazole - Phenol ether - Alkyl aryl ether - Pyranone - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Piperidine - Pyran - Heteroaromatic compound - Azole - Isoxazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Oxacycle - Organofluoride - Organohalogen compound - Alcohol - Aromatic alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 452.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 452.175 Da
• Monoisotopic Mass: 452.175 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 713.000
• 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