3-Amino-5-carboxylphenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.116378-40-6

CAS: 116378-40-6 Cat. No.: A179771 Molecular Weight: 180.95 EC Number: 689-050-8

GRADE & PURITY ≥98%

Synonyms

3-Amino-5-(dihydroxyboryl)benzoic acid, AldrichCPR | 3-amino-5-boronobenzoic acid | 3-amino-5-borono-benzoic Acid | (3-AMINO-5-CARBOXYPHENYL)BORONIC ACID | DTXSID60372250 | 3-Amino-5-carboxyphenylboronic acid | FT-0600743 | VVQAAMZMJNXCOP-UHFFFAOYSA-N | 3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Amino-5-(dihydroxyboryl)benzoic acid, AldrichCPR | 3-amino-5-boronobenzoic acid | 3-amino-5-borono-benzoic Acid | (3-AMINO-5-CARBOXYPHENYL)BORONIC ACID | DTXSID60372250 | 3-Amino-5-carboxyphenylboronic acid | FT-0600743 | VVQAAMZMJNXCOP-UHFFFAOYSA-N | 3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192930
• Canonical Smiles: B(C1=CC(=CC(=C1)N)C(=O)O)(O)O
• IUPAC Name: 3-amino-5-boronobenzoic acid
• InChIKey: VVQAAMZMJNXCOP-UHFFFAOYSA-N
• INCHI: 1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)
• Isomeric SMILES: B(C1=CC(=CC(=C1)N)C(=O)O)(O)O
• Molecular Weight: 180.95
• Reaxy-Rn: 3281900
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3281900&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Aniline and substituted anilines Boronic acids Amino acids Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Amino acid - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organoboron compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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): 210-212℃
• Molecular Weight: 180.960 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 181.055 Da
• Monoisotopic Mass: 181.055 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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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