Pigment Red 5 - ≥95% , CAS No.6410-41-9

CAS: 6410-41-9 Cat. No.: P1040815 EC Number: 229-107-2 PubChem CID: 82169

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=C(C=C4OC)OC)Cl)O
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-4-[[5-(diethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
• InChIKey: LMULDSDQRQVZMW-UHFFFAOYSA-N
• INCHI: 1S/C30H31ClN4O7S/c1-6-35(7-2)43(38,39)19-12-13-25(40-3)24(15-19)33-34-28-20-11-9-8-10-18(20)14-21(29(28)36)30(37)32-23-16-22(31)26(41-4)17-27(23)42-5/h8-17,36H,6-7H2,1-5H3,(H,32,37)
• Isomeric SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=C(C=C4OC)OC)Cl)O
• Alternate CAS: 6410-41-9
• PubChem CID: 82169

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Dimethoxybenzenes Benzenesulfonamides Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Chlorobenzenes Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - M-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonamide - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Halobenzene - Chlorobenzene - Alkyl aryl ether - Organosulfonic acid amide - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 627.100 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 626.16 Da
• Monoisotopic Mass: 626.16 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1040.000
• 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