2-(4-(2,5-dioxo-2H-pyrrol-1(5H)-yl)phenyl)acetic acid - ≥98% , CAS No.91574-45-7

CAS: 91574-45-7 Cat. No.: A596953 Molecular Weight: 231.20 EC Number: 819-590-3

GRADE & PURITY ≥98%

Synonyms

4-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)phenylethanoic acid | BP-24412 | p-maleinimidophenylacetic acid | SY247944 | MFCD06220691 | KAZUDNXBQPEPGA-UHFFFAOYSA- | InChI=1/C12H9NO4/c14-10-5-6-11(15)13(10)9-3-1-8(2-4-9)7-12(16)17/h1-6H,7H2,(H,16,17) | SCHEMBL

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2-(4-(2,5-dioxo-2H-pyrrol-1(5H)-yl)phenyl)acetic acid

Specifications

Synonyms

4-(2, 5-dihydro-2, 5-dioxo-1h-pyrrol-1-yl)phenylethanoic acid | BP-24412 | p-maleinimidophenylacetic acid | SY247944 | MFCD06220691 | KAZUDNXBQPEPGA-UHFFFAOYSA- | InChI=1/C12H9NO4/c14-10-5-6-11(15)13(10)9-3-1-8(2-4-9)7-12(16)17/h1-6H, 7H2, (H, 16, 17) | SCHEMBL

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC(=O)O)N2C(=O)C=CC2=O
• IUPAC Name: 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetic acid
• InChIKey: KAZUDNXBQPEPGA-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO4/c14-10-5-6-11(15)13(10)9-3-1-8(2-4-9)7-12(16)17/h1-6H,7H2,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)O)N2C(=O)C=CC2=O
• Molecular Weight: 231.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Maleimides N-substituted carboxylic acid imides Benzene and substituted derivatives Pyrroles Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 231.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 231.053 Da
• Monoisotopic Mass: 231.053 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 362.000
• 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