N-((5-Chloro-2-hydroxyphenyl)phenylmethylene)-L-valine - ≥97% , CAS No.38075-43-3

CAS: 38075-43-3 Cat. No.: N944473 EC Number: 609-516-6 PubChem CID: 137019358

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)N=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)O
• IUPAC Name: (2S)-2-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]-3-methylbutanoic acid
• InChIKey: QDRACQUNFMXKRD-INIZCTEOSA-N
• INCHI: 1S/C18H18ClNO3/c1-11(2)16(18(22)23)20-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21/h3-11,16,21H,1-2H3,(H,22,23)/t16-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)N=C(C1=CC=CC=C1)C2=C(C=CC(=C2)Cl)O
• Alternate CAS: 38075-43-3
• PubChem CID: 137019358

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: Valine and derivatives P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Secondary ketimines Azomethines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Diphenylmethane - Alpha-amino acid or derivatives - 4-chlorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Secondary ketimine - Azomethine - Ketimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Carbonyl group - 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: 331.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 331.098 Da
• Monoisotopic Mass: 331.098 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 432.000
• 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