2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 233908
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(nc(cc(n1)C)C)SCc1c(C(=O)O)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1ccccc1C(=O)O
• InChI: InChI=1S/C14H14N2O2S/c1-9-7-10(2)16-14(15-9)19-8-11-5-3-4-6-12(11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: XOAMWXDLWBTICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzoic acid
• Synonyms: 2-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}benzoic acid

Database IDs

• MDL Number: MFCD04636903
• PubChem SID: 164289818
• PubChem CID: 2484022

CALCULATED PROPERTIES

• Acid pKa: 3.9984598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2252527
• LogD (pH = 7.4): -0.3481984
• Log P: 2.3901393
• Molar Refractivity: 76.5282 cm^3
• Polarizability: 28.903782 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%