methyl 5-(hydroxymethyl)pyridine-2-carboxylate - ≥97% , CAS No.39977-42-9

CAS: 39977-42-9 Cat. No.: M633803 Peso molecular: 167.16 Número EC: 970-299-9 PubChem CID: 18974051

GRADE & PURITY ≥97%

Synonyms

5-Hydroxymethyl-pyridine-2-carboxylicacidmethylester | SCHEMBL8324962 | DTXSID90597015 | AKOS027321069 | methyl 5-(hydroxymethyl)pyridine-2-carboxylate | BS-17010 | EN300-202438 | 5-HYDROXYMETHYL-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER | 5-hydroxymethylpy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Hydroxymethyl-pyridine-2-carboxylicacidmethylester | SCHEMBL8324962 | DTXSID90597015 | AKOS027321069 | methyl 5-(hydroxymethyl)pyridine-2-carboxylate | BS-17010 | EN300-202438 | 5-HYDROXYMETHYL-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER | 5-hydroxymethylpy

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=NC=C(C=C1)CO
• IUPAC Name: methyl 5-(hydroxymethyl)pyridine-2-carboxylate
• InChIKey: AXEJHIXDOVLEFC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-8(11)7-3-2-6(5-10)4-9-7/h2-4,10H,5H2,1H3
• Isómeros SMILES: COC(=O)C1=NC=C(C=C1)CO
• CAS alternativo: 39977-42-9
• PubChem CID: 18974051
• Peso molecular: 167.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkyl-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Methyl esters Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 167.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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