Methyl 2-(4，6-dihydroxypyrimidin-5-yl)acetate - ≥95% , CAS No.171096-32-5

CAS: 171096-32-5 Cat. No.: M733800 Molecular Weight: 184.15 PubChem CID: 54307259

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: -1.1

Names and Identifiers

• Canonical Smiles: COC(=O)CC1=C(N=CNC1=O)O
• IUPAC Name: methyl 2-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)acetate
• InChIKey: SIJXBVAZZBKSKE-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-13-5(10)2-4-6(11)8-3-9-7(4)12/h3H,2H2,1H3,(H2,8,9,11,12)
• Isomeric SMILES: COC(=O)CC1=C(N=CNC1=O)O
• PubChem CID: 54307259
• Molecular Weight: 184.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous acids Methyl esters Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Methyl ester - Vinylogous acid - Heteroaromatic compound - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Chemical and Physical Properties

• Molecular Weight: 184.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 306.000
• 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