3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid

• ChemBase ID: 250038
• Molecular Formular: C10H12F2N2O2S
• Molecular Mass: 262.2762864
• Monoisotopic Mass: 262.05875507
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SC(F)F
• Canonical SMILES: FC(Sc1nc(C)c(c(n1)C)CCC(=O)O)F
• InChI: InChI=1S/C10H12F2N2O2S/c1-5-7(3-4-8(15)16)6(2)14-10(13-5)17-9(11)12/h9H,3-4H2,1-2H3,(H,15,16)
• InChIKey: RGTDFZILXRLNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-[(difluoromethyl)thio]-4,6-dimethylpyrimidin-5-yl}propanoic acid

Database IDs

• MDL Number: MFCD07339080
• PubChem SID: 164305948
• PubChem CID: 4962890

CALCULATED PROPERTIES

• Acid pKa: 3.8771193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0866528
• LogD (pH = 7.4): -0.48721752
• Log P: 2.5630796
• Molar Refractivity: 60.6966 cm^3
• Polarizability: 22.683186 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%