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

COA

Molecular Weight: 904.9
PubChem CID: 17060

In stock

Item Number

P667854

Grouped product items
SKU	Size	Availability	Price	Qty
P667854-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
P667854-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

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

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
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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

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
INCHI	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)
InChIKey	KIZIRROTJQVUGJ-UHFFFAOYSA-N
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
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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