4-oxoazepan-1-carboxilato de bencilo - ≥97% , CAS No.83621-33-4

CAS: 83621-33-4 Cat. No.: B195227 Peso molecular: 247.29 Número EC: 689-877-4

GRADE & PURITY ≥97%

Synonyms

AC-26469 | EN300-102741 | FS-3087 | Benzyl 4-oxoazepane-1-carboxylate | Azepan-4-one, N-CBZ protected | J-519813 | AM20050592 | DTXSID60363769 | SC1561 | ORJQXZSDLARZBC-UHFFFAOYSA-N | 4-OXO-AZEPANE-1-CARBOXYLIC ACID BENZYL ESTER | MFCD03788442 | AKOS01585

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

AC-26469 | EN300-102741 | FS-3087 | Benzyl 4-oxoazepane-1-carboxylate | Azepan-4-one, N-CBZ protected | J-519813 | AM20050592 | DTXSID60363769 | SC1561 | ORJQXZSDLARZBC-UHFFFAOYSA-N | 4-OXO-AZEPANE-1-CARBOXYLIC ACID BENZYL ESTER | MFCD03788442 | AKOS01585

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

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: C1CC(=O)CCN(C1)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 4-oxoazepane-1-carboxylate
• InChIKey: ORJQXZSDLARZBC-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• Isómeros SMILES: C1CC(=O)CCN(C1)C(=O)OCC2=CC=CC=C2
• Peso molecular: 247.29
• Reaxy-Rn: 15681556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15681556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Azepanes Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Azepane - Carbamic acid ester - Ketone - Carbonic acid derivative - Cyclic ketone - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

• Sensibilidad: light sensitive
• Peso molecular: 247.290 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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