5-Ethylisoxazol-3-ol - ≥96% , CAS No.10004-45-2

CAS: 10004-45-2 Cat. No.: E726340 分子式: C₅H₇NO₂ 分子量: 113.11 EC番号: 857-586-3 PubChem CID: 11829395

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

仕様と純度

≥96%

保管条件

Room temperature

純度

≥96%

製品の性質

ALogP

0.5

名前と識別子

カノニカル・スマイル

CCC1=CC(=O)NO1

IUPAC Name

5-ethyl-1,2-oxazol-3-one

InChIKey

COJBJDILSDCGSL-UHFFFAOYSA-N

INCHI

1S/C5H7NO2/c1-2-4-3-5(7)6-8-4/h3H,2H2,1H3,(H,6,7)

異性体SMILES

CCC1=CC(=O)NO1

PubChem CID

11829395

分子量

113.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Isoxazole - Lactam - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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

化学的性質と物理的性質

• 分子量: 113.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 8
• 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