N-(4-Phenylboronic)succinamic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.480424-95-1

CAS: 480424-95-1 Cat. No.: I170531 Molecular Weight: 237.02 EC Number: 671-681-5

GRADE & PURITY ≥95%

Synonyms

4-(4-boronophenylamino)-4-oxobutanoic acid | 3-{[4-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid | E78230 | 4-(4-boronoanilino)-4-oxobutanoic acid | 4-((4-Boronophenyl)amino)-4-oxobutanoic acid | AKOS015894348 | N-(4-PHENYLBORONIC)SUCCINAMICACID | 4-S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-boronophenylamino)-4-oxobutanoic acid | 3-{[4-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid | E78230 | 4-(4-boronoanilino)-4-oxobutanoic acid | 4-((4-Boronophenyl)amino)-4-oxobutanoic acid | AKOS015894348 | N-(4-PHENYLBORONIC)SUCCINAMICACID | 4-S

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193408
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193408
• Canonical Smiles: B(C1=CC=C(C=C1)NC(=O)CCC(=O)O)(O)O
• IUPAC Name: 4-(4-boronoanilino)-4-oxobutanoic acid
• InChIKey: VYUCUZOJUHAJLU-UHFFFAOYSA-N
• INCHI: 1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15)
• Isomeric SMILES: B(C1=CC=C(C=C1)NC(=O)CCC(=O)O)(O)O
• WGK Germany: 3
• Molecular Weight: 237.02
• Reaxy-Rn: 20028803
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20028803&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fatty amides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Fatty amide - Fatty acyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic metalloid salt - Organonitrogen compound - Organoboron compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

• Melt Point(°C): 165-169°C
• Molecular Weight: 237.020 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.081 Da
• Monoisotopic Mass: 237.081 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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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