Demoxepam - ≥99% , CAS No.963-39-3

CAS: 963-39-3 Cat. No.: D647683 Molecular Weight: 286.72 EC Number: 213-515-2 PubChem CID: 13756

GRADE & PURITY ≥99%

Synonyms

7-chloro-4-oxido-5-phenyl-1,3-dihydro-1,4-benzodiazepin-4-ium-2-one | Demoxepam 1.0 mg/ml in Methanol | 7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 4-Oxide (Demoxepam) | Chlordiazepoxide lactam | DTXSID4046155 | EINECS 213-515-2 | D02600 | To

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Demoxepam is a major metabolite of Chlordiazepoxide. Demoxepam exhibits cytotoxicity activity against cancer cell lines. Demoxepam has anticonvulsant and anxiolytic effects.

Form:Solid

Specifications

Synonyms

7-chloro-4-oxido-5-phenyl-1, 3-dihydro-1, 4-benzodiazepin-4-ium-2-one | Demoxepam 1.0 mg/ml in Methanol | 7-Chloro-5-phenyl-1, 3-dihydro-2H-1, 4-benzodiazepin-2-one 4-Oxide (Demoxepam) | Chlordiazepoxide lactam | DTXSID4046155 | EINECS 213-515-2 | D02600 | To

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Demoxepam is a major metabolite of Chlordiazepoxide. Demoxepam exhibits cytotoxicity activity against cancer cell lines. Demoxepam has anticonvulsant and anxiolytic effects.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl
• IUPAC Name: 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-one
• InChIKey: PSADRZMLSXCSAS-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2
• Isomeric SMILES: C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl
• PubChem CID: 13756
• Molecular Weight: 286.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Benzene and substituted derivatives Aryl chlorides N-acylimines N-organohydroxylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-acylimine - Carboxylic acid derivative - Azacycle - N-organohydroxylamine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Felis catus (3858 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 286.710 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 286.051 Da
• Monoisotopic Mass: 286.051 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 554.000
• 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