Cytembena , CAS No.21739-91-3

CAS: 21739-91-3 Cat. No.: C1270118 Molecular Weight: 307.07

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)[O-])/Br.[Na+]
• IUPAC Name: sodium;(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
• InChIKey: DVDCIQWIGOVWEX-MLBSPLJJSA-M
• INCHI: 1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+
• Molecular Weight: 307.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers Alpha-branched alpha,beta-unsaturated ketones Vinylogous halides Acryloyl compounds Alpha-haloketones Enones Carboxylic acid salts Vinyl bromides Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Bromoalkenes Hydrocarbon derivatives Organic oxides Organic sodium salts Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Aryl ketone - Alkyl aryl ether - Alpha-branched alpha,beta-unsaturated-ketone - Alpha-haloketone - Acryloyl-group - Enone - Vinylogous halide - Alpha,beta-unsaturated ketone - Carboxylic acid salt - Ketone - Organic metal halide - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Ether - Bromoalkene - Monocarboxylic acid or derivatives - Haloalkene - Vinyl bromide - Vinyl halide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxide - Organic sodium salt - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 307.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 305.95 Da
• Monoisotopic Mass: 305.95 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3