3,4-Diaminobenzoic acid - ≥99% , CAS No.619-05-6

CAS: 619-05-6 Cat. No.: D139094 Molecular Weight: 152.15 Beilstein Registry Number: 775892 EC Number: 210-577-2

GRADE & PURITY ≥99%

Synonyms

BBL010301 | 3,4 diaminobenzoic acid | 3,4-Diaminobenzoic acid | 3,4-Diamino-benzoic acid | SCHEMBL77186 | AC-2482 | MFCD00007726 | Oprea1_646993 | 4-Carboxyphenyldiamine | BCP21981 | EINECS 210-577-2 | BB 0258964 | 4-Carboxy-o-phenylenediamine | AMY40147

Storage

Room temperature

Shipped In

Normal

Overview

Undergoes cyclocondensations to form, for example, quinoxalines and benzimidazoles.

3,4-Diaminobenzoic acid can be used to prepare:

· Schiff base derivatives by reacting with substituted aldehydes and their corresponding metal complexes.

· Poly(2,5-benzimidazole) (ABPBI) polymer by reacting with methanesulfonic acid and P2O5.

· Pt-based Schiff base complexes applicable in H2O splitting reactions.

3,4-Diaminobenzoic acid undergoes cyclocondensations to form, for example, quinoxalines and benzimidazoles

Specifications

Synonyms

BBL010301 | 3, 4 diaminobenzoic acid | 3, 4-Diaminobenzoic acid | 3, 4-Diamino-benzoic acid | SCHEMBL77186 | AC-2482 | MFCD00007726 | Oprea1_646993 | 4-Carboxyphenyldiamine | BCP21981 | EINECS 210-577-2 | BB 0258964 | 4-Carboxy-o-phenylenediamine | AMY40147

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184272
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)N)N
• IUPAC Name: 3,4-diaminobenzoic acid
• InChIKey: HEMGYNNCNNODNX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)N)N
• WGK Germany: 1
• Molecular Weight: 152.15
• Beilstein: 775892
• Reaxy-Rn: 775892
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775892&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

Chemical and Physical Properties

• Solubility: Soluble in water (2.2 mg/ml at 20°C), DMF, and methanol (10 mg/ml).
• Melt Point(°C): 208 °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: 161.000
• 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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