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

• ChemBase ID: 114098
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1c(ncnc1SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1ncnc(c1)c1ccccc1
• InChI: InChI=1S/C12H10N2O2S/c15-12(16)7-17-11-6-10(13-8-14-11)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
• InChIKey: XBWZIQUVDKYKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-phenylpyrimidin-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-phenylpyrimidin-4-yl)sulfanyl]acetic acid
• Synonyms: [(6-phenylpyrimidin-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD09261754
• PubChem SID: 162100200
• PubChem CID: 16641784

CALCULATED PROPERTIES

• Acid pKa: 3.6863081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6432484
• LogD (pH = 7.4): -0.84551775
• Log P: 2.3494256
• Molar Refractivity: 66.7911 cm^3
• Polarizability: 26.741636 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.99

Product Information

• Purity: 95+%