methyl 2-(5-fluoropyrimidin-2-yl)acetate

• ChemBase ID: 292391
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: COC(=O)Cc1ncc(F)cn1
• Canonical SMILES: COC(=O)Cc1ncc(cn1)F
• InChI: InChI=1S/C7H7FN2O2/c1-12-7(11)2-6-9-3-5(8)4-10-6/h3-4H,2H2,1H3
• InChIKey: JODHCGJCZNBUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-fluoropyrimidin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-fluoropyrimidin-2-yl)acetate
• Synonyms: Methyl 2-(5-fluoropyrimidin-2-yl)acetate

Database IDs

• CAS Number: 1352925-93-9
• PubChem SID: 180677922
• PubChem CID: 70701064

CALCULATED PROPERTIES

• Acid pKa: 19.532402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62003565
• LogD (pH = 7.4): 0.6200358
• Log P: 0.6200358
• Molar Refractivity: 38.6763 cm^3
• Polarizability: 14.6647 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%