4,6-dimethoxypyrimidine-2-carbaldehyde

• ChemBase ID: 64548
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(nc(cc1OC)OC)C=O
• Canonical SMILES: COc1cc(OC)nc(n1)C=O
• InChI: InChI=1S/C7H8N2O3/c1-11-6-3-7(12-2)9-5(4-10)8-6/h3-4H,1-2H3
• InChIKey: RYWHUOXVOLTFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidine-2-carbaldehyde
• IUPAC Traditional name: 4,6-dimethoxypyrimidine-2-carbaldehyde
• Synonyms: 4,6-Dimethoxypyrimidine-2yl-carboxaldehyde; 4,6-Dimethoxypyrimidine-2-carboxaldehyde

Database IDs

• CAS Number: 125966-89-4
• MDL Number: MFCD09878566
• PubChem SID: 162030287
• PubChem CID: 14493328

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6967158
• LogD (pH = 7.4): 1.6967824
• Log P: 1.6967832
• Molar Refractivity: 42.5074 cm^3
• Polarizability: 15.584009 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%