2-methoxypyrimidine-4-carbaldehyde

• ChemBase ID: 68358
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(nc(ccn1)C=O)OC
• Canonical SMILES: COc1nccc(n1)C=O
• InChI: InChI=1S/C6H6N2O2/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
• InChIKey: TWESBRAYQPCROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-methoxypyrimidine-4-carbaldehyde
• Synonyms: 2-Methoxypyrimidine-4-carbaldehyde

Database IDs

• CAS Number: 164738-44-7
• MDL Number: MFCD08275992
• PubChem SID: 162034089
• PubChem CID: 10329356

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9578951
• LogD (pH = 7.4): 0.95789564
• Log P: 0.95789564
• Molar Refractivity: 35.3303 cm^3
• Polarizability: 13.026359 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%