rac-(1R,6S)-7-azabicyclo(4.2.0)octan-8-one - ≥98% , CAS No.22031-53-4

CAS: 22031-53-4 Cat. No.: R1002612 Molecular Weight: 125.170 EC Number: 999-891-5

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC[C@@H]2[C@H](C1)C(=O)N2
• IUPAC Name: (1S,6R)-7-azabicyclo[4.2.0]octan-8-one
• InChIKey: SQHJLZVUXVHXKC-NTSWFWBYSA-N
• INCHI: 1S/C7H11NO/c9-7-5-3-1-2-4-6(5)8-7/h5-6H,1-4H2,(H,8,9)/t5-,6+/m0/s1
• Molecular Weight: 125.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta lactams
• Alternative Parents: Secondary carboxylic acid amides Azetidines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Beta-lactam - Secondary carboxylic acid amide - Carboxamide group - Azetidine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta lactams. These are organic compounds containing a four-member lactam (a cyclic amide).
• 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: 125.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.084 Da
• Monoisotopic Mass: 125.084 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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