3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid

• ChemBase ID: 22583
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: C(=O)(c1cc(ccc1)Oc1nc(cc(n1)C)C)O
• Canonical SMILES: Cc1cc(C)nc(n1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-6-9(2)15-13(14-8)18-11-5-3-4-10(7-11)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: ADWNZYOLLNWXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid
• Synonyms: 3-(4,6-Dimethylpyrimidin-2-oxy)benzoic acid; 3-(4,6-Dimethylpyrimidin-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD09262519
• PubChem SID: 160985890
• PubChem CID: 16643251

CALCULATED PROPERTIES

• Acid pKa: 3.8170385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45923674
• LogD (pH = 7.4): -1.1073148
• Log P: 2.149132
• Molar Refractivity: 65.3483 cm^3
• Polarizability: 24.749594 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false