(4-Hydroxy-2,6-dimethylpyrimidin-5-yl)acetic acid - ≥95% , CAS No.5536-40-3

CAS: 5536-40-3 Cat. No.: H170957 Molecular Weight: 182.18 EC Number: 985-312-3

GRADE & PURITY ≥95%

Synonyms

(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid | (4-Hydroxy-2,6-dimethyl-pyrimidin-5-yl)-acetic acid | (4-Hydroxy-2,6-dimethylpyrimidin-5-yl)acetic acid | 2-(2,6-dimethyl-4-oxo-1H-pyrimidin-5-yl)acetic acid | Epitope ID:116047 | STL257890 | Est

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2, 4-dimethyl-6-oxo-1, 6-dihydropyrimidin-5-yl)acetic acid | (4-Hydroxy-2, 6-dimethyl-pyrimidin-5-yl)-acetic acid | (4-Hydroxy-2, 6-dimethylpyrimidin-5-yl)acetic acid | 2-(2, 6-dimethyl-4-oxo-1H-pyrimidin-5-yl)acetic acid | Epitope ID:116047 | STL257890 | Est

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)NC(=N1)C)CC(=O)O
• IUPAC Name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• InChIKey: VOOQEOLOKRTHEB-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• Isomeric SMILES: CC1=C(C(=O)NC(=N1)C)CC(=O)O
• Molecular Weight: 182.18
• Reaxy-Rn: 744908
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=744908&ln=

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: Pyrimidones
• Alternative Parents: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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: 182.180 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.069 Da
• Monoisotopic Mass: 182.069 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 328.000
• 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