2-{[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 11383
• Molecular Formular: C13H10F2N2O2S
• Molecular Mass: 296.2925064
• Monoisotopic Mass: 296.04310501
• SMILES: c1(nc(cc(n1)c1ccccc1)C(F)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(cc(n1)c1ccccc1)C(F)F
• InChI: InChI=1S/C13H10F2N2O2S/c14-12(15)10-6-9(8-4-2-1-3-5-8)16-13(17-10)20-7-11(18)19/h1-6,12H,7H2,(H,18,19)
• InChIKey: PCXHALYJBRDIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(difluoromethyl)-6-phenylpyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: (4-Difluoromethyl-6-phenyl-pyrimidin-2-yl-sulfanyl)-acetic acid

Database IDs

• CAS Number: 333429-71-3
• MDL Number: MFCD02736189
• PubChem SID: 160974690
• PubChem CID: 773106

CALCULATED PROPERTIES

• Acid pKa: 3.85447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4523418
• LogD (pH = 7.4): -0.13428812
• Log P: 3.1025078
• Molar Refractivity: 71.1539 cm^3
• Polarizability: 28.050636 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false