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

• ChemBase ID: 88471
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: n1c(nc(cc1OC)OC)COc1ccc(cc1)C(=O)O
• Canonical SMILES: COc1cc(OC)nc(n1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H14N2O5/c1-19-12-7-13(20-2)16-11(15-12)8-21-10-5-3-9(4-6-10)14(17)18/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: RPJJCYOYFVFMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567897
• PubChem SID: 162075419
• PubChem CID: 4082564

CALCULATED PROPERTIES

• Acid pKa: 4.3521304
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2990663
• LogD (pH = 7.4): -0.46360266
• Log P: 2.475547
• Molar Refractivity: 74.1184 cm^3
• Polarizability: 28.100965 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant