Clomoxir - ≥95% , CAS No.88431-47-4

CAS: 88431-47-4 Cat. No.: C1040748 PubChem CID: 54221

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid
• InChIKey: ACZKTJZXXSHIGF-UHFFFAOYSA-N
• INCHI: 1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)
• 異性体SMILES: C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O
• 代替CAS番号: 88431-47-4
• PubChem CID: 54221
• MeSH用語: 2-(5-(4-chlorophenyl)pentyl)oxirane-2-carboxylic acid;B 807-27;B-807-27;B-80727;sodium 2-(5-(4-chlorophenyl)pentyl)oxirane-2-carboxylate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Heterocyclic fatty acids Halogenated fatty acids Chlorobenzenes Oxirane carboxylic acids Aryl chlorides Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Medium-chain fatty acid - Chlorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Oxirane carboxylic acid - Oxirane carboxylic acid or derivatives - Benzenoid - Monocarboxylic acid or derivatives - Oxacycle - Ether - Oxirane - Dialkyl ether - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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: 268.730 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 268.087 Da
• Monoisotopic Mass: 268.087 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 287.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1