2-Methoxy-4-morpholinobenzoic acid - ≥96% , CAS No.221360-90-3

CAS: 221360-90-3 Cat. No.: M1034191 Molecular Weight: 237.25 PubChem CID: 22064029

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)N2CCOCC2)C(=O)O
• IUPAC Name: 2-methoxy-4-morpholin-4-ylbenzoic acid
• InChIKey: UIZFHJSHLCHKES-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4/c1-16-11-8-9(2-3-10(11)12(14)15)13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• Isomeric SMILES: COC1=C(C=CC(=C1)N2CCOCC2)C(=O)O
• PubChem CID: 22064029
• Molecular Weight: 237.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: O-methoxybenzoic acids and derivatives Aminobenzoic acids Aminophenyl ethers Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Amino acids Azacyclic compounds Carboxylic acids Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - O-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid or derivatives - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Amino acid or derivatives - Amino acid - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Ether - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 237.250 g/mol
• XLogP3: 1.200
• 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