Iloperidone metabolite Hydroxy Iloperidone - ≥99% , CAS No.133454-55-4

CAS: 133454-55-4 Cat. No.: I302415 Molecular Weight: 428.5 EC Number: 802-848-4

GRADE & PURITY ≥99%

Synonyms

4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-alpha-methyl-benzenemethanol | 4-Amino-L-phenyl-N-phthalylalanine, ethyl ester | BENZENEMETHANOL, 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY-.ALPHA.-M

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-[3-[4-(6-fluoro-1, 2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-alpha-methyl-benzenemethanol | 4-Amino-L-phenyl-N-phthalylalanine, ethyl ester | BENZENEMETHANOL, 4-(3-(4-(6-FLUORO-1, 2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY-.ALPHA.-M

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)O
• IUPAC Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
• InChIKey: SBKZGLWZGZQVHA-UHFFFAOYSA-N
• INCHI: 1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
• Isomeric SMILES: CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)O
• Molecular Weight: 428.5
• Reaxy-Rn: 7232706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7232706&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aralkylamines Piperidines Aryl fluorides Isoxazoles Heteroaromatic compounds Secondary alcohols Trialkylamines Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Aromatic alcohols Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Piperidine - Heteroaromatic compound - Azole - Isoxazole - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Azacycle - Oxacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic alcohol - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a 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

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 428.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 428.211 Da
• Monoisotopic Mass: 428.211 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 548.000
• 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