Pontamine sky blue 5B (acid form) , CAS No.P667854

CAS: P667854 Cat. No.: P667854 Molecular Weight: 904.9

Synonyms

Pontamine sky blue 5B (acid form) | CHEBI:88195 | NSC-9616 | 3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid) | Pontamine sky blue 5B free acid | DTXSID40859731 | C.I. Direct Blue 1

Storage

Room temperature

Specifications

Synonyms

Pontamine sky blue 5B (acid form) | CHEBI:88195 | NSC-9616 | 3, 3'-[(3, 3'-dimethoxy[1, 1'-biphenyl]-4, 4'-diyl)bis(diazene-2, 1-diyl)]bis(5-amino-4-hydroxynaphthalene-2, 7-disulfonic acid) | Pontamine sky blue 5B free acid | DTXSID40859731 | C.I. Direct Blue 1

Storage

Room temperature

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
• IUPAC Name: 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• InChIKey: KIZIRROTJQVUGJ-UHFFFAOYSA-N
• INCHI: 1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
• Molecular Weight: 904.9
• Reaxy-Rn: 740802
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=740802&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Organosulfonic acids Sulfonyls Azo compounds Propargyl-type 1,3-dipolar organic compounds Primary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 1-naphthol - Naphthalene - Methoxyaniline - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Methoxybenzene - Phenol ether - Anisole - Phenoxy compound - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Amine - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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

Associated Targets(Human)

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ENPP6 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 6 (69 Activities)

Discover Target: ENPP6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 904.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 11
• Exact Mass: 904.044 Da
• Monoisotopic Mass: 904.044 Da
• Topological Polar Surface Area: 411.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1880.000
• 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