1-(Cyclobutylcarbonyl)-1,4-diazepane - Reagent grade , CAS No.926193-28-4

CAS: 926193-28-4 Cat. No.: C479765 Peso molecular: 182.26

GRADE & PURITY Reagent Grade

Synonyms

1-(Cyclobutylcarbonyl)-1,4-diazepane, AldrichCPR | F21212 | Cyclobutyl-[1,4]diazepan-1-ylmethanone | Cyclobutyl-[1,4]diazepan-1-yl-methanone | CAICECVBKBZCGO-UHFFFAOYSA-N | cyclobutyl(1,4-diazepan-1-yl)methanone | SCHEMBL1159331 | 1-(cyclobutyl carbonyl)-

Storage

Room temperature

Specifications

Sinónimos

1-(Cyclobutylcarbonyl)-1, 4-diazepane, AldrichCPR | F21212 | Cyclobutyl-[1, 4]diazepan-1-ylmethanone | Cyclobutyl-[1, 4]diazepan-1-yl-methanone | CAICECVBKBZCGO-UHFFFAOYSA-N | cyclobutyl(1, 4-diazepan-1-yl)methanone | SCHEMBL1159331 | 1-(cyclobutyl carbonyl)-

Especificaciones y pureza

Reagent grade

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: C1CC(C1)C(=O)N2CCCNCC2
• IUPAC Name: cyclobutyl(1,4-diazepan-1-yl)methanone
• InChIKey: CAICECVBKBZCGO-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O/c13-10(9-3-1-4-9)12-7-2-5-11-6-8-12/h9,11H,1-8H2
• Isómeros SMILES: C1CC(C1)C(=O)N2CCCNCC2
• Peso molecular: 182.26
• Reaxy-Rn: 19700818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19700818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane 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: 182.260 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 182.142 Da
• Monoisotopic Mass: 182.142 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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