2-ethoxy-5-fluoro-1,4-dihydropyrimidin-4-one

• ChemBase ID: 144820
• Molecular Formular: C6H7FN2O2
• Molecular Mass: 158.1303832
• Monoisotopic Mass: 158.04915569
• SMILES: CCOc1[nH]cc(c(=O)n1)F
• Canonical SMILES: CCOc1nc(=O)c(c[nH]1)F
• InChI: InChI=1S/C6H7FN2O2/c1-2-11-6-8-3-4(7)5(10)9-6/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: XREDGJFKPWBNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-fluoro-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethoxy-5-fluoro-1H-pyrimidin-4-one
• Synonyms: 5-Fluoro-2-ethoxy-4(1H)pyrimidinone; 2-乙氧基-5-氟尿嘧啶

Database IDs

• CAS Number: 56177-80-1
• EC Number: 260-029-1
• MDL Number: MFCD03427213
• PubChem SID: 162239032; 24879827
• PubChem CID: 92041

CALCULATED PROPERTIES

• Acid pKa: 6.209494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22236532
• LogD (pH = 7.4): -0.550661
• Log P: 0.29238805
• Molar Refractivity: 35.9937 cm^3
• Polarizability: 13.34198 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C4N2H2FOOCH2CH3

DETAILS

Sigma Aldrich - 559903

Packaging
25 g in glass bottle