Ethyl 1-Benzyl-5-oxoazepane-4-carboxylate - ≥95% , CAS No.19673-12-2

CAS: 19673-12-2 Cat. No.: E726854 Molecular Weight: 275.34 PubChem CID: 12485292

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.1

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CCC1=O)CC2=CC=CC=C2
• IUPAC Name: ethyl 1-benzyl-5-oxoazepane-4-carboxylate
• InChIKey: YYCFGTMTPVIMLW-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO3/c1-2-20-16(19)14-8-10-17(11-9-15(14)18)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCN(CCC1=O)CC2=CC=CC=C2
• PubChem CID: 12485292
• Molecular Weight: 275.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Azepanes Aralkylamines 1,3-dicarbonyl compounds Trialkylamines Cyclic ketones Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Azepane - Aralkylamine - 1,3-dicarbonyl compound - Amino acid or derivatives - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 275.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 275.152 Da
• Monoisotopic Mass: 275.152 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 337.000
• 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