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

• ChemBase ID: 259561
• Molecular Formular: C14H10ClN3O2
• Molecular Mass: 287.7011
• Monoisotopic Mass: 287.04615426
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C14H10ClN3O2/c15-12-3-1-9(2-4-12)8-18-13-10(7-17-18)5-11(6-16-13)14(19)20/h1-7H,8H2,(H,19,20)
• InChIKey: TVXHGFFVRKTYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09052077
• PubChem SID: 164315471
• PubChem CID: 16779579

CALCULATED PROPERTIES

• Acid pKa: 3.7919512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8451478
• LogD (pH = 7.4): -0.71053535
• Log P: 2.555874
• Molar Refractivity: 85.7584 cm^3
• Polarizability: 28.65602 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%