1-benzyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 253423
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2Cc1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-14(19)12-6-11-8-16-17(13(11)15-7-12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
• InChIKey: AGYISJXWVIAJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-benzyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040497
• PubChem SID: 164309333
• PubChem CID: 16227809

CALCULATED PROPERTIES

• Acid pKa: 3.7919512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24110337
• LogD (pH = 7.4): -1.3145798
• Log P: 1.9518294
• Molar Refractivity: 80.9536 cm^3
• Polarizability: 26.767168 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%