2-(2-{[(3-methoxyphenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetic acid

• ChemBase ID: 117425
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)SCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CSc1nc(CC(=O)O)cc(=O)[nH]1
• InChI: InChI=1S/C14H14N2O4S/c1-20-11-4-2-3-9(5-11)8-21-14-15-10(7-13(18)19)6-12(17)16-14/h2-6H,7-8H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: ICYNBDBQOHIPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3-methoxyphenyl)methyl]sulfanyl}-6-oxo-1,6-dihydropyrimidin-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(3-methoxyphenyl)methyl]sulfanyl}-6-oxo-1H-pyrimidin-4-yl)acetic acid
• Synonyms: {2-[(3-methoxybenzyl)thio]-6-oxo-1,6-dihydropyrimidin-4-yl}acetic acid

Database IDs

• MDL Number: MFCD16653143
• PubChem SID: 162102139
• PubChem CID: 33679533

CALCULATED PROPERTIES

• Acid pKa: 3.7811282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16768172
• LogD (pH = 7.4): -1.3829266
• Log P: 1.8881214
• Molar Refractivity: 80.2485 cm^3
• Polarizability: 30.356878 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.764

Product Information

• Purity: 95+%