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

• ChemBase ID: 257423
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(nc(c2c1ncc(c2)C(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)nn2c1ccccn1
• InChI: InChI=1S/C13H10N4O2/c1-8-10-6-9(13(18)19)7-15-12(10)17(16-8)11-4-2-3-5-14-11/h2-7H,1H3,(H,18,19)
• InChIKey: HRAJYOFRJQJKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050079
• PubChem SID: 164313333
• PubChem CID: 16777618

CALCULATED PROPERTIES

• Acid pKa: 3.7888005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32449618
• LogD (pH = 7.4): -1.8762912
• Log P: 1.39347
• Molar Refractivity: 68.5474 cm^3
• Polarizability: 25.893633 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%