3-[4,6-dimethyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

• ChemBase ID: 249310
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c12c(c(c(c(n2)C)CCC(=O)O)C)cnn1C(C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)cnn2C(C)C
• InChI: InChI=1S/C14H19N3O2/c1-8(2)17-14-12(7-15-17)9(3)11(10(4)16-14)5-6-13(18)19/h7-8H,5-6H2,1-4H3,(H,18,19)
• InChIKey: URVNDZLYLJMOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4,6-dimethyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 3-{1-isopropyl-4,6-dimethylpyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• Synonyms: 3-(1-isopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD06655695
• PubChem SID: 164305220
• PubChem CID: 4962267

CALCULATED PROPERTIES

• Acid pKa: 4.115841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6708638
• LogD (pH = 7.4): -1.0191416
• Log P: 2.0702648
• Molar Refractivity: 83.7935 cm^3
• Polarizability: 28.089405 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%