2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid - ≥95% , CAS No.633320-99-7

CAS: 633320-99-7 Cat. No.: D1359634 Summenformel: C₁₃H₁₈N₂O₄ Molekulargewicht: 266.3 EG-Nummer: 674-440-2 PubChem CID: 2761137

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

COC1=CC(=NC(=N1)C2CCCCC2C(=O)O)OC

IUPAC Name

2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid

InChIKey

ITLOSRQFUNFUGL-UHFFFAOYSA-N

INCHI

1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)

Isomere SMILES

COC1=CC(=NC(=N1)C2CCCCC2C(=O)O)OC

PubChem CID

2761137

Molekulargewicht

266.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyrimidines and pyrimidine derivatives 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: Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

• Schmelzpunkt (°C): 159-160
• Molekulargewicht: 266.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 266.127 Da
• Monoisotopic Mass: 266.127 Da
• Topological Polar Surface Area: 81.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1