1-Phenylazetidin-2-one - ≥97% , CAS No.5099-95-6

CAS: 5099-95-6 Cat. No.: P698106 Molecular Weight: 147.17 EC Number: 824-544-0 PubChem CID: 570854

GRADE & PURITY ≥97%

Synonyms

N-Phenyl-β-lactam

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-Phenyl-β-lactam

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: C1CN(C1=O)C2=CC=CC=C2
• IUPAC Name: 1-phenylazetidin-2-one
• InChIKey: OPISVEPYALEQJT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c11-9-6-7-10(9)8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1CN(C1=O)C2=CC=CC=C2
• PubChem CID: 570854
• Molecular Weight: 147.17

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: Monobactams
• Alternative Parents: Phenylazetidines Benzene and substituted derivatives Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - 1-phenylazetidine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 147.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• 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