5,5'-(Carbonylbis(azanediyl))diisophthalic acid - ≥98% , CAS No.105699-82-9

CAS: 105699-82-9 Cat. No.: C942454 Molecular Weight: 388.3 PubChem CID: 20237572

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(=O)O)NC(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: 5-[(3,5-dicarboxyphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
• InChIKey: GDRBVHIQLGZJJP-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O9/c20-13(21)7-1-8(14(22)23)4-11(3-7)18-17(28)19-12-5-9(15(24)25)2-10(6-12)16(26)27/h1-6H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,18,19,28)
• Isomeric SMILES: C1=C(C=C(C=C1C(=O)O)NC(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O
• PubChem CID: 20237572
• Molecular Weight: 388.3

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: N-phenylureas Benzoic acids Benzoyl derivatives Ureas Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - N-phenylurea - Benzoic acid - Benzoyl - Urea - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Molecular Weight: 388.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 388.054 Da
• Monoisotopic Mass: 388.054 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 567.000
• 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