Methyl 2-(2-hydroxy-1-naphthyl)-2-methoxyacetate - ≥95% , CAS No.624722-15-2

CAS: 624722-15-2 Cat. No.: M1037615 分子式: C₁₄H₁₄O₄ 分子量: 246.27 PubChem CID: 2764089

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: COC(C1=C(C=CC2=CC=CC=C21)O)C(=O)OC
• IUPAC Name: methyl 2-(2-hydroxynaphthalen-1-yl)-2-methoxyacetate
• InChIKey: PUNFRYALCFFYAM-UHFFFAOYSA-N
• INCHI: 1S/C14H14O4/c1-17-13(14(16)18-2)12-10-6-4-3-5-9(10)7-8-11(12)15/h3-8,13,15H,1-2H3
• 異性体SMILES: COC(C1=C(C=CC2=CC=CC=C21)O)C(=O)OC
• PubChem CID: 2764089
• 分子量: 246.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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

• 融点（°C）: 117-118°
• 分子量: 246.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 246.089 Da
• Monoisotopic Mass: 246.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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