SC-51089 - ≥98% , CAS No.146033-02-5

CAS: 146033-02-5 Cat. No.: S275866 Molecular Weight: 459.33 EC Number: 802-914-2 PubChem CID: 132748

GRADE & PURITY ≥98%

Synonyms

FT-0674531 | 3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride | 8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide monohydrochloride | 8-Chloro-2-[1-oxo-3-(

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

FT-0674531 | 3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1, 4]benzoxazepine-5-carbohydrazide;hydrochloride | 8-Chloro-dibenz[b, f][1, 4]oxazepine-10(11H)-carboxylic acid 2-[1-oxo-3-(4-pyridinyl)propyl]hydrazide monohydrochloride | 8-Chloro-2-[1-oxo-3-(

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective EP 1 receptor antagonist (K i values are 1.3 (EP 1 ), 61.1 (EP 2 ), 17.5 (EP 3 ) and >100 μM (EP 4 ). Active in vitro and centrally in vivo . Attenuates neurotoxicity and is an antitumorigenic agent.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl.Cl
• IUPAC Name: 3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
• InChIKey: ORMHJTXDPDGKIS-UHFFFAOYSA-N
• INCHI: 1S/C22H19ClN4O3.ClH/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15;/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29);1H
• Isomeric SMILES: C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl.Cl
• PubChem CID: 132748
• Molecular Weight: 459.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl chlorides Semicarbazides Heteroaromatic compounds Organic carbonic acids and derivatives Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Semicarbazide - Carboxylic acid hydrazide - Carbonic acid derivative - Azacycle - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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(non-human)

Cavia porcellus (23802 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Molecular Weight: 459.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 458.091 Da
• Monoisotopic Mass: 458.091 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 601.000
• 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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