Bromocresol green as indicator - Moligand™, 0.04% (w/v) in carbinol (methanol) , Inhibitor of OATP2A1, CAS No.76-60-8, Inhibitor of OATP2A1

CAS: 76-60-8 Cat. No.: B196438 Molecular Weight: 698.01 Beilstein Registry Number: 372527 EC Number: 200-972-8

GRADE & PURITY Moligand™, 0.04% (w/v) in carbinol (methanol)

Synonyms

3',5',5''-Tetrabrom-m-cresolsulfonephthalein | BROMOCRESOL GREEN, ACS | m-Cresol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide | Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide | Verde de bromocresol | 3',

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3', 5', 5''-Tetrabrom-m-cresolsulfonephthalein | BROMOCRESOL GREEN, ACS | m-Cresol, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis[2, 6-dibromo-, S, S-dioxide | Phenol, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis[2, 6-dibromo-3-methyl-, S, S-dioxide | Verde de bromocresol | 3',

Specifications & Purity

Moligand™, 0.04% (w/v) in carbinol (methanol)

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of OATP2A1

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
• IUPAC Name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
• InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N
• INCHI: 1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
• Isomeric SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
• WGK Germany: 3
• Molecular Weight: 698.01
• Beilstein: 372527
• Reaxy-Rn: 372527
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=372527&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-bromophenols Meta cresols Toluenes Bromobenzenes Organosulfonic acid esters Aryl bromides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - M-cresol - 2-bromophenol - Bromobenzene - Halobenzene - Toluene - Phenol - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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)

SLCO2A1 Tchem Solute carrier organic anion transporter family member 2A1 (1 Activities)

Discover Target: SLCO2A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

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

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 225°C
• Molecular Weight: 698.000 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 697.725 Da
• Monoisotopic Mass: 693.73 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 742.000
• 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

References

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