Satigrel - ≥99% , CAS No.111753-73-2

CAS: 111753-73-2 Cat. No.: S1350936 Molecular Weight: 337.4

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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: COC1=CC=C(C=C1)C(=C(CCC(=O)O)C#N)C2=CC=C(C=C2)OC
• IUPAC Name: 4-cyano-5,5-bis(4-methoxyphenyl)pent-4-enoic acid
• InChIKey: GRVCTHTXJDYIHB-UHFFFAOYSA-N
• INCHI: 1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)
• Molecular Weight: 337.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Medium-chain fatty acids Anisoles Branched fatty acids Amino fatty acids Alkyl aryl ethers Unsaturated fatty acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Anisole - Methoxybenzene - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Amino fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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

Chemical and Physical Properties

• Molecular Weight: 337.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 337.131 Da
• Monoisotopic Mass: 337.131 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 491.000
• 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