1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 171947
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1(cnc2c(c1)cnn2C(C)C)N
• Canonical SMILES: Nc1cnc2c(c1)cnn2C(C)C
• InChI: InChI=1S/C9H12N4/c1-6(2)13-9-7(4-12-13)3-8(10)5-11-9/h3-6H,10H2,1-2H3
• InChIKey: PMEOZFOGPJEHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: 1-isopropylpyrazolo[3,4-b]pyridin-5-amine
• Synonyms: 1-(1-Methylethyl)-1H-pyrazolo[3,4-b]pyridin-5-amine; 1-Isopropyl-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• CAS Number: 872103-27-0
• MDL Number: MFCD07685830
• PubChem SID: 164227857
• PubChem CID: 7131393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51421523
• LogD (pH = 7.4): 0.5142302
• Log P: 0.51423043
• Molar Refractivity: 62.9526 cm^3
• Polarizability: 19.659039 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - I872910

Used in the preparation of heteroaryl-substituted urea modulators of fatty acid amide hydrolase.

REFERENCES

• Senda, S., et al.: Chem. Pharm. Bull., 29, 3760 (1981)