1-[(2-chlorophenyl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 253149
• Molecular Formular: C19H13ClN4O2
• Molecular Mass: 364.78512
• Monoisotopic Mass: 364.07270336
• SMILES: c12c(c(cc(n2)c2cnccc2)C(=O)O)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1ncc2c1nc(cc2C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H13ClN4O2/c20-16-6-2-1-4-13(16)11-24-18-15(10-22-24)14(19(25)26)8-17(23-18)12-5-3-7-21-9-12/h1-10H,11H2,(H,25,26)
• InChIKey: WVIIGANCWBZAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-6-(pyridin-3-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(2-chlorobenzyl)-6-pyridin-3-yl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08729218
• PubChem SID: 164309059
• PubChem CID: 16227653

CALCULATED PROPERTIES

• Acid pKa: 3.4364743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4979217
• LogD (pH = 7.4): 0.044369824
• Log P: 2.490251
• Molar Refractivity: 108.3657 cm^3
• Polarizability: 38.690426 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.056

Product Information

• Purity: 95%