5-Amino-2-morpholinobenzoic acid - ≥95% , CAS No.65989-45-9

CAS: 65989-45-9 Cat. No.: A698459 Molecular Weight: 222.25 PubChem CID: 613700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)N)C(=O)O
• IUPAC Name: 5-amino-2-morpholin-4-ylbenzoic acid
• InChIKey: XHGJRPHMWRRIDE-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)N)C(=O)O
• PubChem CID: 613700
• Molecular Weight: 222.25

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: Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Vinylogous amides Amino acids Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Amino acid - Amino acid or derivatives - Tertiary amine - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Primary amine - Organooxygen 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: 222.240 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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