2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 13824
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: C(c1ccccc1)(Sc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12(13(17)18)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,17,18)
• InChIKey: PGTNEQSEGPLBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(4,6-dimethylpyrimidin-2-yl)sulfanyl](phenyl)acetic acid
• Synonyms: (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-phenyl-acetic acid

Database IDs

• MDL Number: MFCD00627563
• PubChem SID: 160977131
• PubChem CID: 3070918

CALCULATED PROPERTIES

• Acid pKa: 2.9434912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80384547
• LogD (pH = 7.4): -0.6263662
• Log P: 2.0571313
• Molar Refractivity: 75.2003 cm^3
• Polarizability: 28.933908 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false