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

• ChemBase ID: 263375
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c([nH]nc2C)ncc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C9H9N3O2/c1-5-7-3-6(9(13)14-2)4-10-8(7)12-11-5/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: YJXJLESRRZVQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12031251
• PubChem SID: 164319285
• PubChem CID: 40151910

CALCULATED PROPERTIES

• Acid pKa: 10.376342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58070666
• LogD (pH = 7.4): 0.58049345
• Log P: 0.5809445
• Molar Refractivity: 50.4856 cm^3
• Polarizability: 19.291306 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%