3-(2-Oxo-1,3-diazinan-1-yl)benzoic acid - ≥95% , CAS No.1140242-88-1

CAS: 1140242-88-1 Cat. No.: O946758 Molecular Weight: 220.220 EC Number: 980-259-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC(=O)N(C1)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(2-oxo-1,3-diazinan-1-yl)benzoic acid
• InChIKey: TWIMAQLGJSZRPW-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O3/c14-10(15)8-3-1-4-9(7-8)13-6-2-5-12-11(13)16/h1,3-4,7H,2,5-6H2,(H,12,16)(H,14,15)
• Molecular Weight: 220.220

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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Pyrimidones Diazinanes Ureas Tertiary amines Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Pyrimidone - 1,3-diazinane - Pyrimidine - Amino acid or derivatives - Amino acid - Urea - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Chemical and Physical Properties

• Molecular Weight: 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: 293.000
• 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