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

• ChemBase ID: 123001
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C)C1CC1
• InChI: InChI=1S/C12H13N3O2/c1-6-10-8(12(16)17)5-9(7-3-4-7)13-11(10)15(2)14-6/h5,7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: GMQFFGPSZPLCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739318
• PubChem SID: 162217354
• PubChem CID: 7174585

CALCULATED PROPERTIES

• Acid pKa: 3.528242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.705773
• LogD (pH = 7.4): -2.1004174
• Log P: 1.1208487
• Molar Refractivity: 72.9232 cm^3
• Polarizability: 23.678753 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%