1-[(2-fluorophenyl)methyl]-3-iodo-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 63607
• Molecular Formular: C13H9FIN3
• Molecular Mass: 353.1335332
• Monoisotopic Mass: 352.98252352
• SMILES: Fc1ccccc1Cn1c2ncccc2c(I)n1
• Canonical SMILES: Fc1ccccc1Cn1nc(c2c1nccc2)I
• InChI: InChI=1S/C13H9FIN3/c14-11-6-2-1-4-9(11)8-18-13-10(12(15)17-18)5-3-7-16-13/h1-7H,8H2
• InChIKey: GQXVRHDLHZVBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-iodo-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-iodopyrazolo[3,4-b]pyridine
• Synonyms: 1-(2-Fluorobenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 1313738-72-5
• MDL Number: MFCD19443949
• PubChem SID: 162029346
• PubChem CID: 57415891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3982553
• LogD (pH = 7.4): 3.3984778
• Log P: 3.3984807
• Molar Refractivity: 86.9844 cm^3
• Polarizability: 29.342579 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%