3-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase ID: 253186
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c12c(c(nn1C)C)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(C)nn2C
• InChI: InChI=1S/C13H17N3O2/c1-7-10(5-6-11(17)18)8(2)14-13-12(7)9(3)15-16(13)4/h5-6H2,1-4H3,(H,17,18)
• InChIKey: ANFVWZFBIOBMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{tetramethylpyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• Synonyms: 3-(1,3,4,6-tetramethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD08729243
• PubChem SID: 164309096
• PubChem CID: 16227680

CALCULATED PROPERTIES

• Acid pKa: 4.426756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31711137
• LogD (pH = 7.4): -1.4422561
• Log P: 1.4282521
• Molar Refractivity: 79.2176 cm^3
• Polarizability: 26.172955 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%