1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 258590
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c12n(nc(c1c(C(=O)O)cc(n2)C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(nc2C)C(C)(C)C
• InChI: InChI=1S/C13H17N3O2/c1-7-6-9(12(17)18)10-8(2)15-16(11(10)14-7)13(3,4)5/h6H,1-5H3,(H,17,18)
• InChIKey: LNABWTAJAKLZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-tert-butyl-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11839876
• PubChem SID: 164314500
• PubChem CID: 39870680

CALCULATED PROPERTIES

• Acid pKa: 3.5275962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4304062
• LogD (pH = 7.4): -1.8258759
• Log P: 1.4006222
• Molar Refractivity: 79.3296 cm^3
• Polarizability: 26.236052 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.92

Product Information

• Purity: 95%