Benalaxyl-M - ≥95% , CAS No.98243-83-5

CAS: 98243-83-5 Cat. No.: B353814 Molecular Weight: 325.4 EC Number: 619-330-7

GRADE & PURITY ≥95%

Synonyms

K2I4VH4B65 | CITICOLINE SODIUM SALT [MI] | NCGC00248025-01 | A50837 | W-106753 | (-)-BENALAXYL | UNII-K2I4VH4B65 | CHEBI:82779 | Kiralaxyl | (R)-Methyl 2-(N-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate | D-Benalaxyl | AS-80991 | Benalaxyl-M, PESTANAL

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

K2I4VH4B65 | CITICOLINE SODIUM SALT [MI] | NCGC00248025-01 | A50837 | W-106753 | (-)-BENALAXYL | UNII-K2I4VH4B65 | CHEBI:82779 | Kiralaxyl | (R)-Methyl 2-(N-(2, 6-dimethylphenyl)-2-phenylacetamido)propanoate | D-Benalaxyl | AS-80991 | Benalaxyl-M, PESTANAL

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

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 (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
• InChIKey: CJPQIRJHIZUAQP-MRXNPFEDSA-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/t16-/m1/s1
• Isomeric SMILES: CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2
• WGK Germany: 2
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 325.4
• 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: anilide fungicide - D-alanine derivative - acylamino acid fungicide - methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate

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

• Solubility: Soluble in water (0.033 g/l at 20 °C), acetone, and methanol.
• Refractive Index: n20D1.57 (Predicted)
• Boil Point(°C): 280-290° C
• Melt Point(°C): 71-73° 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: 1
• 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