3-methoxy-4-[(1-methyl-1H-pyrazol-4-yl)methoxy]benzoic acid

• ChemBase ID: 277925
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1n(cc(c1)COc1c(cc(C(=O)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-15-7-9(6-14-15)8-19-11-4-3-10(13(16)17)5-12(11)18-2/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: OBGGNUQVZAXSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-methyl-1H-pyrazol-4-yl)methoxy]benzoic acid
• IUPAC Traditional name: 3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
• Synonyms: 3-methoxy-4-[(1-methyl-1H-pyrazol-4-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD12631150
• PubChem SID: 164333835
• PubChem CID: 28781893

CALCULATED PROPERTIES

• Acid pKa: 4.1341925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08515334
• LogD (pH = 7.4): -1.6102991
• Log P: 1.4678193
• Molar Refractivity: 79.7566 cm^3
• Polarizability: 25.906418 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%