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

• ChemBase ID: 257868
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)Cc1cnccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2Cc1cccnc1
• InChI: InChI=1S/C13H10N4O2/c18-13(19)11-4-10-7-16-17(12(10)15-6-11)8-9-2-1-3-14-5-9/h1-7H,8H2,(H,18,19)
• InChIKey: NVGPXGYPXROOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047988
• PubChem SID: 164313778
• PubChem CID: 16775550

CALCULATED PROPERTIES

• Acid pKa: 3.7726796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7561304
• LogD (pH = 7.4): -2.3252168
• Log P: -0.27590892
• Molar Refractivity: 78.7967 cm^3
• Polarizability: 25.884441 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%