5-methoxypyrimidine-2-carbaldehyde

• ChemBase ID: 802087
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(cnc(nc1)C=O)OC
• Canonical SMILES: COc1cnc(nc1)C=O
• InChI: InChI=1S/C6H6N2O2/c1-10-5-2-7-6(4-9)8-3-5/h2-4H,1H3
• InChIKey: YWCAULDHVOEECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-methoxypyrimidine-2-carbaldehyde
• Synonyms: 5-METHOXY-2-PYRIMIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 220114-83-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6401156
• LogD (pH = 7.4): 0.64011717
• Log P: 0.64011717
• Molar Refractivity: 35.4172 cm^3
• Polarizability: 13.0251255 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%