2,4-dimethoxypyrimidine-5-carbaldehyde

• ChemBase ID: 36961
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(ncc(c1OC)C=O)OC
• Canonical SMILES: COc1nc(OC)ncc1C=O
• InChI: InChI=1S/C7H8N2O3/c1-11-6-5(4-10)3-8-7(9-6)12-2/h3-4H,1-2H3
• InChIKey: AJTAWJHBACJZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2,4-dimethoxypyrimidine-5-carbaldehyde
• Synonyms: 2,4-Dimethoxypyrimidine-5-carboxaldehyde; 2,4-Dimethoxy-5-formylpyrimidine; 5-Formyl-2,4-dimethoxypyrimidine; 2,4-Dimethoxypyrimidine-5-carboxaldehyde; 2,4-Dimethoxypyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 52606-02-7
• MDL Number: MFCD00132992
• PubChem SID: 161000268
• PubChem CID: 597782

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7201119
• LogD (pH = 7.4): 0.7201385
• Log P: 0.72013885
• Molar Refractivity: 42.4922 cm^3
• Polarizability: 15.583095 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 114-115°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - F700100

A useful synthetic intermediate.

REFERENCES

• Rubek, M., et al.: J. Med. Chem., 30, 1494 (1987)