1-[(2,4-dimethoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 256494
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1Cn1ncc2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C16H15N3O4/c1-22-13-4-3-10(14(6-13)23-2)9-19-15-11(8-18-19)5-12(7-17-15)16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: CBCVYCCUGFAPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(2,4-dimethoxybenzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09051846
• PubChem SID: 164312404
• PubChem CID: 16779352

CALCULATED PROPERTIES

• Acid pKa: 3.7919319
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07425694
• LogD (pH = 7.4): -1.6299307
• Log P: 1.6364869
• Molar Refractivity: 93.88 cm^3
• Polarizability: 31.832647 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%