2-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid

• ChemBase ID: 10179
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1c(nc(nc1OC)Sc1c(cccc1)C(=O)O)OC
• Canonical SMILES: COc1cc(OC)nc(n1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: DFQPVZIMUBRHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid

Database IDs

• CAS Number: 110284-79-2
• MDL Number: MFCD00203074
• PubChem SID: 160973486
• PubChem CID: 2736221

CALCULATED PROPERTIES

• Acid pKa: 3.2023876
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1728293
• LogD (pH = 7.4): 0.003302011
• Log P: 3.4484265
• Molar Refractivity: 76.162 cm^3
• Polarizability: 28.624468 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false