Benalaxyl - analytical standard , CAS No.71626-11-4

CAS: 71626-11-4 Cat. No.: B117246 Molecular Weight: 325.4 Beilstein Registry Number: 3001587 EC Number: 275-728-7

GRADE & PURITY Analytical standard

Synonyms

BENALAXYL|71626-11-4|Galben|Benalaxyl [BSI:ISO]|Caswell No. 471AC|methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate|EINECS 275-728-7|(+)-Benalaxyl|M 9834|18TH6NY90J|DTXSID3041619|CHEBI:82777|Benalaxyl 10 microg/mL in Cyclohexane|methyl N-(2,6-di

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BENALAXYL | 71626-11-4 | Galben | Benalaxyl [BSI:ISO] | Caswell No. 471AC | methyl 2-(2, 6-dimethyl-N-(2-phenylacetyl)anilino)propanoate | EINECS 275-728-7 | (+)-Benalaxyl | M 9834 | 18TH6NY90J | DTXSID3041619 | CHEBI:82777 | Benalaxyl 10 microg/mL in Cyclohexane | methyl N-(2, 6-di

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
• IUPAC Name: methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
• InChIKey: CJPQIRJHIZUAQP-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
• WGK Germany: 2
• RTECS: AY5993200
• UN Number: 3077
• Molecular Weight: 325.4
• Beilstein: 3001587
• Reaxy-Rn: 3001587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3001587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Phenylacetamides Anilides m-Xylenes Tertiary carboxylic acid amides Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Phenylacetamide - Anilide - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Methyl ester - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Amide fungicides

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 78-80°C
• Molecular Weight: 325.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 325.168 Da
• Monoisotopic Mass: 325.168 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 421.000
• 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

References

1. Ruiyu Liang, Yi Peng, Yuling Hu, Gongke Li.  (2019)  A hybrid triazine-imine core-shell magnetic covalent organic polymer for analysis of pesticides in fruit samples by ultra high performance liquid chromatography with tandem mass spectrometry.  JOURNAL OF SEPARATION SCIENCE,  42  (7): (1432-1439).  [PMID:30680889] [10.1002/jssc.201801299]