4-(Azepan-1-ylmethyl)-5-methylisoxazole-3-carboxylic acid , CAS No.893750-11-3

CAS: 893750-11-3 Cat. No.: A1049539 Molecular Weight: 238.29 PubChem CID: 16490701

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NO1)C(=O)O)CN2CCCCCC2
• IUPAC Name: 4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• InChIKey: QFKKRPOPMAWEBA-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O3/c1-9-10(11(12(15)16)13-17-9)8-14-6-4-2-3-5-7-14/h2-8H2,1H3,(H,15,16)
• Isomeric SMILES: CC1=C(C(=NO1)C(=O)O)CN2CCCCCC2
• PubChem CID: 16490701
• Molecular Weight: 238.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Aralkylamines Quaternary ammonium salts Isoxazoles Heteroaromatic compounds Trialkylamines Carboxylic acid salts Amino acids Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azepane - Aralkylamine - Azole - Isoxazole - Quaternary ammonium salt - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic zwitterion - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 238.280 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 238.132 Da
• Monoisotopic Mass: 238.132 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• 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