6-methyl-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 253792
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c12c(n(nc2)Cc2sccc2)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C13H11N3O2S/c1-8-5-10(13(17)18)11-6-14-16(12(11)15-8)7-9-3-2-4-19-9/h2-6H,7H2,1H3,(H,17,18)
• InChIKey: YFRLWLAEMJSVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-methyl-1-(thien-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09389745
• PubChem SID: 164309702
• PubChem CID: 17476063

CALCULATED PROPERTIES

• Acid pKa: 3.523734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026267624
• LogD (pH = 7.4): -1.3723882
• Log P: 1.996081
• Molar Refractivity: 82.435 cm^3
• Polarizability: 27.222647 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.828

Product Information

• Purity: 95%