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

• ChemBase ID: 117426
• Molecular Formular: C13H11ClN2O3S
• Molecular Mass: 310.75604
• Monoisotopic Mass: 310.0178909
• SMILES: [nH]1c(nc(cc1=O)CC(=O)O)SCc1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c(n1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C13H11ClN2O3S/c14-9-3-1-2-8(4-9)7-20-13-15-10(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: HYZSGUJSGVMPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653144
• PubChem SID: 162089456
• PubChem CID: 33679538

CALCULATED PROPERTIES

• Acid pKa: 3.7703154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9189591
• LogD (pH = 7.4): -0.626096
• Log P: 2.6498373
• Molar Refractivity: 78.5901 cm^3
• Polarizability: 29.731491 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.4

Product Information

• Purity: 95+%