4-(4-Amino-phenyl)-tetrahydro-pyran-4-carboxylic acid , CAS No.937651-78-0

CAS: 937651-78-0 Cat. No.: A1017286 Molecular Weight: 221.26 PubChem CID: 23008849

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCC1(C2=CC=C(C=C2)N)C(=O)O
• IUPAC Name: 4-(4-aminophenyl)oxane-4-carboxylic acid
• InChIKey: DDHQPUFTHQUUFT-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8,13H2,(H,14,15)
• Isomeric SMILES: C1COCCC1(C2=CC=C(C=C2)N)C(=O)O
• PubChem CID: 23008849
• Molecular Weight: 221.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Oxanes Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Oxane - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Amine - Carbonyl group - Organooxygen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 221.250 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.105 Da
• Monoisotopic Mass: 221.105 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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