methyl 5-fluoropyrimidine-2-carboxylate

• ChemBase ID: 797927
• Molecular Formular: C6H5FN2O2
• Molecular Mass: 156.1145032
• Monoisotopic Mass: 156.03350563
• SMILES: c1(cnc(nc1)C(=O)OC)F
• Canonical SMILES: COC(=O)c1ncc(cn1)F
• InChI: InChI=1S/C6H5FN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
• InChIKey: BAWZGVWTHJYDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoropyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 5-fluoropyrimidine-2-carboxylate
• Synonyms: methyl 5-fluoropyrimidine-2-carboxylate

Database IDs

• CAS Number: 1227575-47-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.543548
• LogD (pH = 7.4): 0.543548
• Log P: 0.543548
• Molar Refractivity: 34.6249 cm^3
• Polarizability: 12.85463 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%