2-(4-Methylthiazol-5-yl)ethyl formate - ≥95% , CAS No.90731-56-9

CAS: 90731-56-9 Cat. No.: E727138 分子式: C₇H₉NO₂S 分子量: 171.22 EC番号: 639-211-3 PubChem CID: 12833143

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

製品の性質

• ALogP: 1.4

名前と識別子

• カノニカル・スマイル: CC1=C(SC=N1)CCOC=O
• IUPAC Name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl formate
• InChIKey: MONFGMLYTMEKTC-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2S/c1-6-7(11-4-8-6)2-3-10-5-9/h4-5H,2-3H2,1H3
• 異性体SMILES: CC1=C(SC=N1)CCOC=O
• PubChem CID: 12833143
• 分子量: 171.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 4,5-disubstituted thiazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.
• 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: 171.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 171.035 Da
• Monoisotopic Mass: 171.035 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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