3-Aminophthalic acid - ≥95% , CAS No.5434-20-8

CAS: 5434-20-8 Cat. No.: A303944 Molecular Weight: 181.15 EC Number: 226-595-9

GRADE & PURITY ≥95%

Synonyms

aminophthalic acid | Phthalic acid, 3-amino- | 3-Aminophthalic acid, technical grade, 90% | A7900 | p-Hydrazinobenzoic acid.HCl | POMNLIDOMIDE METABOLITE M2 | 1,2-Benzenedicarboxylic acid,3-amino- | 3-Aminophthalicacid | EINECS 226-595-9 | 1,2-Benzenedica

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

aminophthalic acid | Phthalic acid, 3-amino- | 3-Aminophthalic acid, technical grade, 90% | A7900 | p-Hydrazinobenzoic acid.HCl | POMNLIDOMIDE METABOLITE M2 | 1, 2-Benzenedicarboxylic acid, 3-amino- | 3-Aminophthalicacid | EINECS 226-595-9 | 1, 2-Benzenedica

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504755380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755380
• Canonical Smiles: C1=CC(=C(C(=C1)N)C(=O)O)C(=O)O
• IUPAC Name: 3-aminophthalic acid
• InChIKey: WGLQHUKCXBXUDV-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• Isomeric SMILES: C1=CC(=C(C(=C1)N)C(=O)O)C(=O)O
• Alternate CAS: 6946-22-1
• Molecular Weight: 181.15
• Reaxy-Rn: 1641038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1641038&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 Dicarboxylic acids and derivatives Vinylogous amides Amino acids 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 - Dicarboxylic acid or derivatives - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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 Methanol
• Sensitivity: Air & heat Sensitive
• Melt Point(°C): 180-185°C (lit.)
• Molecular Weight: 181.150 g/mol
• XLogP3: 0.800
• 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: 228.000
• 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