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

• ChemBase ID: 144821
• Molecular Formular: C5H5FN2O2
• Molecular Mass: 144.1038032
• Monoisotopic Mass: 144.03350563
• SMILES: COc1[nH]cc(c(=O)n1)F
• Canonical SMILES: COc1nc(=O)c(c[nH]1)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-methoxy-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-methoxy-1H-pyrimidin-4-one
• Synonyms: 5-Fluoro-2-methoxy-4(1H)pyrimidinone; 2-甲氧基-5-氟尿嘧啶

Database IDs

• CAS Number: 1480-96-2
• MDL Number: MFCD03701542
• PubChem SID: 162239033; 24879828
• PubChem CID: 352550

CALCULATED PROPERTIES

• Acid pKa: 6.2157335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13353463
• LogD (pH = 7.4): -0.905205
• Log P: -0.064419895
• Molar Refractivity: 31.2451 cm^3
• Polarizability: 11.547675 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-208 °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: C4N2H2FOOCH3

DETAILS

Sigma Aldrich - 559911

Packaging
5 g in glass bottle