5-fluoro-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 70457
• Molecular Formular: C5H5FN2O
• Molecular Mass: 128.1044032
• Monoisotopic Mass: 128.03859101
• SMILES: c1([nH]c(=O)c(cn1)F)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)F
• InChI: InChI=1S/C5H5FN2O/c1-3-7-2-4(6)5(9)8-3/h2H,1H3,(H,7,8,9)
• InChIKey: DMTSFVIMARJLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-fluoro-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-Fluoro-2-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 1480-91-7
• PubChem SID: 162036173
• PubChem CID: 45080525

CALCULATED PROPERTIES

• Acid pKa: 9.866163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30965763
• LogD (pH = 7.4): -0.3109539
• Log P: -0.30964103
• Molar Refractivity: 29.5526 cm^3
• Polarizability: 10.762786 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%