Sodium (trihydroxy)phenylborate - ≥98% , CAS No.52542-80-0

CAS: 52542-80-0 Cat. No.: S160979 Molecular Weight: 161.93 EC Number: 678-492-7 PubChem CID: 44629933

GRADE & PURITY ≥98%

Synonyms

sodium;trihydroxy(phenyl)boranuide | SCHEMBL15153997 | Sodium trihydroxy(phenyl)borate | Sodium(trihydroxy)phenylborate | D92266 | S0558 | DTXSID50659805 | CCA54280 | SODIUM TRIHYDROXY(PHENYL)BORANUIDE | Sodium (Trihydroxy)phenylborate | Oxo(Phenyl)-Boran

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

sodium;trihydroxy(phenyl)boranuide | SCHEMBL15153997 | Sodium trihydroxy(phenyl)borate | Sodium(trihydroxy)phenylborate | D92266 | S0558 | DTXSID50659805 | CCA54280 | SODIUM TRIHYDROXY(PHENYL)BORANUIDE | Sodium (Trihydroxy)phenylborate | Oxo(Phenyl)-Boran

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: [B-](C1=CC=CC=C1)(O)(O)O.[Na+]
• IUPAC Name: sodium;trihydroxy(phenyl)boranuide
• InChIKey: ZNXSFEXRXNJDNK-UHFFFAOYSA-N
• INCHI: 1S/C6H8BO3.Na/c8-7(9,10)6-4-2-1-3-5-6;/h1-5,8-10H;/q-1;+1
• Isomeric SMILES: [B-](C1=CC=CC=C1)(O)(O)O.[Na+]
• PubChem CID: 44629933
• Molecular Weight: 161.93
• Reaxy-Rn: 16938405

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Boronic acids Polyols Organic metalloid salts Organometalloid compounds Organic zwitterions Organic sodium salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic alkali metal salt - Organic metalloid salt - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 161.930 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 162.046 Da
• Monoisotopic Mass: 162.046 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 109.000
• 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: 2

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