methyl 3-(azetidin-3-yl)benzoate hydrochloride - ≥97% , CAS No.1203683-86-6

CAS: 1203683-86-6 Cat. No.: M677590 Número EC: 896-849-7 PubChem CID: 71433039

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=CC(=C1)C2CNC2.Cl
• IUPAC Name: methyl 3-(azetidin-3-yl)benzoate;hydrochloride
• InChIKey: CKDRBGKPHJFAQK-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2.ClH/c1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-10;/h2-5,10,12H,6-7H2,1H3;1H
• Isómeros SMILES: COC(=O)C1=CC=CC(=C1)C2CNC2.Cl
• PubChem CID: 71433039

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Aralkylamines Methyl esters Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - 3-phenylazetidine - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Hydrochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 227.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.071 Da
• Monoisotopic Mass: 227.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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: 2

XLogP3