ethyl 6-formylpyrimidine-4-carboxylate

• ChemBase ID: 803681
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1c(ncnc1C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C=O)ncn1
• InChI: InChI=1S/C8H8N2O3/c1-2-13-8(12)7-3-6(4-11)9-5-10-7/h3-5H,2H2,1H3
• InChIKey: CLLZNKGHOUIJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formylpyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 6-formylpyrimidine-4-carboxylate
• Synonyms: ETHYL 6-FORMYLPYRIMIDINE-4-CARBOXYLATE

Database IDs

• CAS Number: 944901-42-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98291606
• LogD (pH = 7.4): 0.9829162
• Log P: 0.9829162
• Molar Refractivity: 45.323 cm^3
• Polarizability: 16.805582 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%