methyl 4-formylpyrimidine-2-carboxylate

• ChemBase ID: 803673
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1c(nc(nc1)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1nc(C=O)ccn1
• InChI: InChI=1S/C7H6N2O3/c1-12-7(11)6-8-3-2-5(4-10)9-6/h2-4H,1H3
• InChIKey: BIDIBNROAUBFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formylpyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4-formylpyrimidine-2-carboxylate
• Synonyms: METHYL 4-FORMYLPYRIMIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 944901-31-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8787837
• LogD (pH = 7.4): 0.8787837
• Log P: 0.8787837
• Molar Refractivity: 40.6073 cm^3
• Polarizability: 14.992741 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%