3-iodo-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 65172
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: c1cnc2[nH]nc(c2c1)I
• Canonical SMILES: Ic1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4IN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
• InChIKey: TYXAGVKIICJXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 3-iodo-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 3-Iodo-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 117007-52-0
• MDL Number: MFCD09749818
• PubChem SID: 162030911
• PubChem CID: 14043694

CALCULATED PROPERTIES

• Acid pKa: 10.351037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4076161
• LogD (pH = 7.4): 1.4071553
• Log P: 1.4076294
• Molar Refractivity: 46.9394 cm^3
• Polarizability: 18.395672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 177-179°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%

DETAILS

Toronto Research Chemicals - I719480

Used for preparation of azaindazole compounds as CCR1 antagonists.

REFERENCES

• Pardee, A., et al.: Science, 246, 603 (1989)
• Huang, S., et al.: Bioorg. Med. Chem. Lett., 17, 1243 (1989)
• Misra, R., et al.: J. Med. Chem., 47, 1719 (1989)