Methyl 2-hydroxy-4-morpholinobenzoate - ≥95% , CAS No.207850-94-0

CAS: 207850-94-0 Cat. No.: M1033550 PubChem CID: 9834610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC(=O)C1=C(C=C(C=C1)N2CCOCC2)O
• IUPAC Name: methyl 2-hydroxy-4-morpholin-4-ylbenzoate
• InChIKey: ZPSWZRTXKPKVAF-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4/c1-16-12(15)10-3-2-9(8-11(10)14)13-4-6-17-7-5-13/h2-3,8,14H,4-7H2,1H3
• SMILES isoméricas: COC(=O)C1=C(C=C(C=C1)N2CCOCC2)O
• PubChem CID: 9834610

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: o-Hydroxybenzoic acid esters Aminosalicylic acids and derivatives Aminobenzoic acids and derivatives m-Aminophenols Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Methyl esters Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminosalicylic acid or derivatives - O-hydroxybenzoic acid ester - Aminobenzoic acid or derivatives - Benzoate ester - Salicylic acid or derivatives - Benzoic acid or derivatives - M-aminophenol - Aminophenol - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Methyl ester - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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

Propriedades químicas e físicas

• Peso molecular: 237.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.1 Da
• Monoisotopic Mass: 237.1 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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