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

• ChemBase ID: 10180
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: c1c(nc(nc1OC)Oc1cc(ccc1)C(=O)O)OC
• Canonical SMILES: COc1cc(OC)nc(n1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: OOPDBWHZCPMFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 3-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
• Synonyms: 3-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid

Database IDs

• CAS Number: 387350-58-5
• MDL Number: MFCD00203067
• PubChem SID: 160973487
• PubChem CID: 2736219

CALCULATED PROPERTIES

• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.81274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0700647
• LogD (pH = 7.4): -0.49652508
• Log P: 2.759964
• Molar Refractivity: 69.7187 cm^3
• Polarizability: 26.339273 Å^3

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false