5-(aminomethyl)-1,4,6-trimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 273440
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CN)C
• Canonical SMILES: NCc1c(C)nc2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C10H14N4O/c1-5-7(4-11)6(2)12-9-8(5)10(15)13-14(9)3/h4,11H2,1-3H3,(H,13,15)
• InChIKey: FNRDQWDIVWNPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,4,6-trimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 5-(aminomethyl)-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 5-(aminomethyl)-1,4,6-trimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD18917250
• PubChem SID: 164329350
• PubChem CID: 54592840

CALCULATED PROPERTIES

• Acid pKa: 8.6856575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7700753
• LogD (pH = 7.4): -1.4877652
• Log P: -0.39578146
• Molar Refractivity: 68.827 cm^3
• Polarizability: 21.422209 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%