Methyl beta-hydroxy-alpha-methylene-2-pyridinepropanoate - ≥95% , CAS No.118488-74-7

CAS: 118488-74-7 Cat. No.: M1020316 Summenformel: C₁₀H₁₁NO₃ Molekulargewicht: 193.19 PubChem CID: 11008779

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

COC(=O)C(=C)C(C1=CC=CC=N1)O

IUPAC Name

methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate

InChIKey

SRSGIDZSIQOOMC-UHFFFAOYSA-N

INCHI

1S/C10H11NO3/c1-7(10(13)14-2)9(12)8-5-3-4-6-11-8/h3-6,9,12H,1H2,2H3

Isomere SMILES

COC(=O)C(=C)C(C1=CC=CC=N1)O

PubChem CID

11008779

Molekulargewicht

193.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Pyridines and derivatives Methyl esters Heteroaromatic compounds Enoate esters Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Pyridine - Fatty acyl - Heteroaromatic compound - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Aromatic alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 193.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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