2-Methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid - ≥95% , CAS No.1343134-58-6

CAS: 1343134-58-6 Cat. No.: M935516 Peso molecular: 220.220 Número EC: 982-776-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1N2CCNC2=O)C(=O)O
• IUPAC Name: 2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
• InChIKey: LBXZUEMSUVQWIJ-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O3/c1-7-8(10(14)15)3-2-4-9(7)13-6-5-12-11(13)16/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
• Peso molecular: 220.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Heterocyclic fatty acids Imidazolidinones Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Benzoic acid - Benzoic acid or derivatives - 1-carboxy-2-haloaromatic compound - Benzoyl - Heterocyclic fatty acid - Fatty acyl - Fatty acid - Benzenoid - Imidazolidinone - Monocyclic benzene moiety - Carbonic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 220.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 220.085 Da
• Monoisotopic Mass: 220.085 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 306.000
• 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