1-(3-Hydroxy-1-azetidinyl)-2-methyl-1-propanone - ≥95% , CAS No.1434128-49-0

CAS: 1434128-49-0 Cat. No.: M734501 Molecular Weight: 143.18 PubChem CID: 59822941

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -0.1

Names and Identifiers

• Canonical Smiles: CC(C)C(=O)N1CC(C1)O
• IUPAC Name: 1-(3-hydroxyazetidin-1-yl)-2-methylpropan-1-one
• InChIKey: BNDQAJZZCHWVGR-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO2/c1-5(2)7(10)8-3-6(9)4-8/h5-6,9H,3-4H2,1-2H3
• Isomeric SMILES: CC(C)C(=O)N1CC(C1)O
• PubChem CID: 59822941
• Molecular Weight: 143.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Tertiary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Tertiary carboxylic acid amides
• Alternative Parents: Tertiary amines Secondary alcohols Azetidines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tertiary carboxylic acid amide - Amino acid or derivatives - Azetidine - Secondary alcohol - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Alcohol - Amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
• 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: 143.180 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 143.095 Da
• Monoisotopic Mass: 143.095 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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