4-(2,5-Dioxo-2,5-dihydropyrrol-1-yl)phthalic acid - ≥98% , CAS No.56896-91-4

CAS: 56896-91-4 Cat. No.: D185271 Molecular Weight: 261.2

GRADE & PURITY ≥98%

Synonyms

4-(2,5-dioxopyrrol-1-yl)phthalic Acid | BS-29039 | DTXSID70364080 | 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phthalicacid | MFCD06220733 | SCHEMBL11563858 | 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1,2-dicarboxylic acid | 4-(2,5-Dioxo-2,5-dihydro-1H

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(2, 5-dioxopyrrol-1-yl)phthalic Acid | BS-29039 | DTXSID70364080 | 4-(2, 5-Dioxo-2, 5-dihydro-1H-pyrrol-1-yl)phthalicacid | MFCD06220733 | SCHEMBL11563858 | 4-(2, 5-dioxo-2, 5-dihydro-1H-pyrrol-1-yl)benzene-1, 2-dicarboxylic acid | 4-(2, 5-Dioxo-2, 5-dihydro-1H

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N2C(=O)C=CC2=O)C(=O)O)C(=O)O
• IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)phthalic acid
• InChIKey: TVCWROCCGJJZDF-UHFFFAOYSA-N
• INCHI: 1S/C12H7NO6/c14-9-3-4-10(15)13(9)6-1-2-7(11(16)17)8(5-6)12(18)19/h1-5H,(H,16,17)(H,18,19)
• Isomeric SMILES: C1=CC(=C(C=C1N2C(=O)C=CC2=O)C(=O)O)C(=O)O
• Molecular Weight: 261.2
• Reaxy-Rn: 39830144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39830144&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolines Benzoic acids Benzoyl derivatives Maleimides N-substituted carboxylic acid imides Dicarboxylic acids and derivatives Pyrroles Dicarboximides Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrroline - Benzoic acid - Benzoyl - Maleimide - Dicarboxylic acid or derivatives - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Pyrroline - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 261.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 261.027 Da
• Monoisotopic Mass: 261.027 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 465.000
• 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