Methyl 2-amino-4-(morpholine-4-carbonyl)benzoate - ≥95% , CAS No.322764-64-7

CAS: 322764-64-7 Cat. No.: M933027 Molecular Weight: 264.280

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)C(=O)N2CCOCC2)N
• IUPAC Name: methyl 2-amino-4-(morpholine-4-carbonyl)benzoate
• InChIKey: QOHKRFFRANDKSH-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O4/c1-18-13(17)10-3-2-9(8-11(10)14)12(16)15-4-6-19-7-5-15/h2-3,8H,4-7,14H2,1H3
• Molecular Weight: 264.280

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 acid esters
• Alternative Parents: Aminobenzamides Benzamides Morpholine carboxylic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Vinylogous amides Tertiary carboxylic acid amides Methyl esters Tertiary amines Amino acids and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Aminobenzoic acid or derivatives - Benzoate ester - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Aniline or substituted anilines - Morpholine - Oxazinane - Vinylogous amide - Tertiary carboxylic acid amide - Methyl ester - Amino acid or derivatives - Tertiary amine - Carboxamide group - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 264.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 264.111 Da
• Monoisotopic Mass: 264.111 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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