3,5-Diaminobenzoic acid(3,5-DABA) - ≥98% , CAS No.535-87-5

CAS: 535-87-5 Cat. No.: D106447 Molecular Weight: 152.15 Beilstein Registry Number: 2086484 EC Number: 208-621-0

GRADE & PURITY ≥98%

Synonyms

DABA | 3,5-DABA, 5-Carboxy-1,3-phenylenediamine

Storage

Room temperature

Shipped In

Normal

Overview

3,5-Diaminobenzoic acid is an analog of diatriazoate, which has been shown to have antigenicity properties towards the monoclonal antibodies. It is used as pharmaceutical intermediate.

Specifications

Synonyms

DABA | 3, 5-DABA, 5-Carboxy-1, 3-phenylenediamine

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181524
• Canonical Smiles: C1=C(C=C(C=C1N)N)C(=O)O
• IUPAC Name: 3,5-diaminobenzoic acid
• InChIKey: UENRXLSRMCSUSN-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
• Isomeric SMILES: C1=C(C=C(C=C1N)N)C(=O)O
• WGK Germany: 3
• RTECS: DG6186000
• Molecular Weight: 152.15
• Beilstein: 2086484
• Reaxy-Rn: 2086484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086484&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 Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen 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 - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: soluble in HCL
• Flash Point(°F): 410°F
• Flash Point(°C): 210°C
• Melt Point(°C): 235-238°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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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