2-(4-Chlorophenyl)-2-(morpholin-4-yl)acetic acid , CAS No.876715-47-8

CAS: 876715-47-8 Cat. No.: C1063045 Molecular Weight: 255.7 EC Number: 897-274-4 PubChem CID: 6484114

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-(4-chlorophenyl)-2-morpholin-4-ylacetic acid
• InChIKey: JPMCHPNNLFZQMS-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
• PubChem CID: 6484114
• Molecular Weight: 255.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Chlorobenzenes Aralkylamines Morpholines Aryl chlorides Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Morpholine - Benzenoid - Oxazinane - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Oxacycle - Dialkyl ether - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 255.700 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.066 Da
• Monoisotopic Mass: 255.066 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1