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

CAS: 133454-55-4 Cat. No.: I302415 Summenformel: C₂₄H₂₉FN₂O₄ Molekulargewicht: 428.5 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥99%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)O

Molekulargewicht

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
    • Klasse Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 133454-55-4, the molecular formula is C24H29FN2O4, and the molecular weight is 428.5 g/mol. InChIKey SBKZGLWZGZQVHA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.