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

• ChemBase ID: 61550
• Molecular Formular: C12H13N3O6
• Molecular Mass: 295.24812
• Monoisotopic Mass: 295.08043515
• SMILES: c1(nc(cc(n1)OC)OC)Oc1c(C(=O)O)nccc1.O
• Canonical SMILES: COc1cc(OC)nc(n1)Oc1cccnc1C(=O)O.O
• InChI: InChI=1S/C12H11N3O5.H2O/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);1H2
• InChIKey: GKHNNTOQVPMCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113582-66-4
• MDL Number: MFCD08567951
• PubChem SID: 162027291
• PubChem CID: 20849942

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

Safety Information

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