N-Boc-hexahydro-1H-azepin-4-one - ≥98% , CAS No.188975-88-4

CAS: 188975-88-4 Cat. No.: B123477 Molecular Weight: 213.27 EC Number: 629-011-4

GRADE & PURITY ≥98%

Synonyms

1-BOC-4-AZEPANONE | N-tert-butoxycarbonyl-hexahydroazepin-4-one | tert-butyl 4-oxoazepane-l-carboxylate | Tert-butyl4-oxoazepane-1-carboxylate | A4176 | F2158-1558 | PB23364 | AM20090105 | 4-Oxo-azepane-1-carboxylic acid tert-butyl ester | 4-Oxoazepane-1-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application：

It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is a fine chemical intermediate. 

Specifications

Synonyms

1-BOC-4-AZEPANONE | N-tert-butoxycarbonyl-hexahydroazepin-4-one | tert-butyl 4-oxoazepane-l-carboxylate | Tert-butyl4-oxoazepane-1-carboxylate | A4176 | F2158-1558 | PB23364 | AM20090105 | 4-Oxo-azepane-1-carboxylic acid tert-butyl ester | 4-Oxoazepane-1-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760545
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760545
• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC(=O)CC1
• IUPAC Name: tert-butyl 4-oxoazepane-1-carboxylate
• InChIKey: PMLBUVZPRKXMOX-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1
• WGK Germany: 3
• Molecular Weight: 213.27
• Reaxy-Rn: 11040737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11040737&ln=

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: Carbamate esters Organic carbonic acids and derivatives Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Carbamic acid ester - Cyclic ketone - Carbonic acid derivative - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic 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

• Solubility: Soluble in Chloroform, Dichloromethane, Ethanol and Ethyl Ether.
• Sensitivity: Air Sensitive
• Refractive Index: 1.467
• Flash Point(°C): 140 °C
• Melt Point(°C): 37 °C
• Molecular Weight: 213.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.136 Da
• Monoisotopic Mass: 213.136 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 255.000
• 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