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

• ChemBase ID: 122231
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c12c(c(cc(n2)c2sccc2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C)c1cccs1
• InChI: InChI=1S/C13H11N3O2S/c1-7-11-8(13(17)18)6-9(10-4-3-5-19-10)14-12(11)16(2)15-7/h3-6H,1-2H3,(H,17,18)
• InChIKey: SFWLLQXTTFBYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558202
• PubChem SID: 162216584
• PubChem CID: 16227716

CALCULATED PROPERTIES

• Acid pKa: 3.5157073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18326041
• LogD (pH = 7.4): -1.2045381
• Log P: 2.024096
• Molar Refractivity: 82.5866 cm^3
• Polarizability: 28.558912 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%