5-Aminoisophthalic acid - ≥98% , CAS No.99-31-0

CAS: 99-31-0 Cat. No.: A107450 Molecular Weight: 181.15 Beilstein Registry Number: 2805628 EC Number: 202-748-5

GRADE & PURITY ≥98%

Synonyms

MFCD00002522 | STR06298 | 1,3-Benzenedicarboxylic acid, 5-amino- | HMS1775F17 | 5-Aminoisophthalic acid | 5-amino-isophthalic acid | 5-Amino-1,3-isophthalic acid | UNII-5R25Y7Y34D | Z56755834 | 5-Aminobenzene-1,3-dicarboxylic acid | 5-AMINO-1,3-BENZENEDIC

Storage

Room temperature

Shipped In

Normal

Overview

5-Aminoisophthalic acid (AIPA) can be used as a starting material to prepare:

Poly(5-aminoisophthalic acid) by oxidative polymerization reaction.

Poly(benzimidazole-co-aniline) (PBIANI) by condensation polymerization with 3,3′-diaminobenzidine via poly(5-aminoisophthalic acid) as a key intermediate.

It can also be used as a blended material with polyvinylalcohol to prepare silica-functionalized composite membranes for diffusion dialysis applications. AIPA based metal-organic framework (MOF) can be modified with various functional groups for different applications.

Specifications

Synonyms

MFCD00002522 | STR06298 | 1, 3-Benzenedicarboxylic acid, 5-amino- | HMS1775F17 | 5-Aminoisophthalic acid | 5-amino-isophthalic acid | 5-Amino-1, 3-isophthalic acid | UNII-5R25Y7Y34D | Z56755834 | 5-Aminobenzene-1, 3-dicarboxylic acid | 5-AMINO-1, 3-BENZENEDIC

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183862
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183862
• Canonical Smiles: C1=C(C=C(C=C1C(=O)O)N)C(=O)O
• IUPAC Name: 5-aminobenzene-1,3-dicarboxylic acid
• InChIKey: KBZFDRWPMZESDI-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• Isomeric SMILES: C1=C(C=C(C=C1C(=O)O)N)C(=O)O
• WGK Germany: 3
• Molecular Weight: 181.15
• Beilstein: 2805628
• Reaxy-Rn: 2805628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2805628&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 M-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: M-phthalic acid and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Dicarboxylic acids and derivatives Amino acids Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Benzoyl - Dicarboxylic acid or derivatives - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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: Insoluble in water, soluble in ethanol.
• Melt Point(°C): >300°C
• Molecular Weight: 181.150 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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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