pigment yellow 74 , CAS No.6358-31-2

CAS: 6358-31-2 Cat. No.: P730465 EC Number: 228-768-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC
• IUPAC Name: 2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
• InChIKey: ZTISORAUJJGACZ-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-9-8-12(22(25)26)10-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)
• Isomeric SMILES: CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC
• Alternate CAS: 6358-31-2
• MeSH Entry Terms: 2-((2-methoxy-4-nitrophenyl)azo)-N-(2-methoxyphenyl)-3-oxobutanamide;CI 11741;CI-11741;CI11741;Color Index 11741;pigment yellow 74;PY74 dye
• Reaxy-Rn: 1833858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1833858&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 amides

• 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 amides
• Alternative Parents: Nitrophenyl ethers Anilides Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes N-arylamides Nitroaromatic compounds Alkyl aryl ethers 1,3-dicarbonyl compounds Fatty amides Ketones Secondary carboxylic acid amides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Anilide - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Fatty amide - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Azo compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic zwitterion - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 386.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 386.123 Da
• Monoisotopic Mass: 386.123 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 593.000
• 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