5-fluoro-2-methoxypyrimidin-4-ol

• ChemBase ID: 99565
• Molecular Formular: C5H5FN2O2
• Molecular Mass: 144.1038032
• Monoisotopic Mass: 144.03350563
• SMILES: n1c(c(cnc1OC)F)O
• Canonical SMILES: COc1ncc(c(n1)O)F
• InChI: InChI=1S/C5H5FN2O2/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
• InChIKey: VMIFBCPINLZNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxypyrimidin-4-ol
• IUPAC Traditional name: 5-fluoro-2-methoxypyrimidin-4-ol
• Synonyms: 5-Fluoro-2-methoxy-4(1H)pyrimidinone; NSC 527067; 5-fluoro-2-methoxypyrimidin-4-ol; 5-Fluoro-4-hydroxy-2-methoxypyrimidine

Database IDs

• CAS Number: 1480-96-2
• MDL Number: MFCD03265437; MFCD04972330
• PubChem SID: 162085828
• PubChem CID: 352550

CALCULATED PROPERTIES

• Acid pKa: 11.061811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0044426
• LogD (pH = 7.4): 1.0043514
• Log P: 1.0044444
• Molar Refractivity: 31.6423 cm^3
• Polarizability: 11.578711 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C; 204-208°C
• Hydrophobicity(logP): -0.522

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%