2-(2-{[(2-fluorophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetic acid

• ChemBase ID: 117427
• Molecular Formular: C13H11FN2O3S
• Molecular Mass: 294.3014432
• Monoisotopic Mass: 294.04744144
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)SCc1c(F)cccc1
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(n1)SCc1ccccc1F
• InChI: InChI=1S/C13H11FN2O3S/c14-10-4-2-1-3-8(10)7-20-13-15-9(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: MGILZVKZKXAVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2-fluorophenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(2-fluorophenyl)methyl]sulfanyl}-6-oxo-1H-pyrimidin-4-yl)acetic acid
• Synonyms: {2-[(2-fluorobenzyl)thio]-6-oxo-1,6-dihydropyrimidin-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11986911
• PubChem SID: 162102075
• PubChem CID: 33679543

CALCULATED PROPERTIES

• Acid pKa: 3.7407866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42908606
• LogD (pH = 7.4): -1.1002538
• Log P: 2.1884947
• Molar Refractivity: 74.0017 cm^3
• Polarizability: 27.556973 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.922

Product Information

• Purity: 95+%