1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 286102
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(cnn1C)cc(C(=O)O)cn2
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2C
• InChI: InChI=1S/C8H7N3O2/c1-11-7-5(4-10-11)2-6(3-9-7)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: GZBXJRACVPGWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD11043028
• PubChem SID: 180671633
• PubChem CID: 19436815

CALCULATED PROPERTIES

• Acid pKa: 3.7933924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4821239
• LogD (pH = 7.4): -3.0384653
• Log P: 0.22735628
• Molar Refractivity: 56.341 cm^3
• Polarizability: 17.215902 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.618

Product Information

• Purity: 95%