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

• ChemBase ID: 12326
• Molecular Formular: C12H11N3O5
• Molecular Mass: 277.23284
• Monoisotopic Mass: 277.06987047
• SMILES: c1(c(cccn1)Oc1nc(cc(n1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)nc(n1)Oc1cccnc1C(=O)O
• InChI: InChI=1S/C12H11N3O5/c1-18-8-6-9(19-2)15-12(14-8)20-7-4-3-5-13-10(7)11(16)17/h3-6H,1-2H3,(H,16,17)
• InChIKey: XMGQULFBBFKPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113582-66-4
• MDL Number: MFCD00203071
• PubChem SID: 160975633
• PubChem CID: 2761114

CALCULATED PROPERTIES

• Acid pKa: 1.1185591
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3243758
• LogD (pH = 7.4): -1.149894
• Log P: 0.68216765
• Molar Refractivity: 67.1898 cm^3
• Polarizability: 25.512466 Å^3
• Polar Surface Area: 103.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >130°C(dec)

Safety Information

• TSCA Listed: false