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

• ChemBase ID: 281355
• Molecular Formular: C7H6IN3
• Molecular Mass: 259.04711
• Monoisotopic Mass: 258.96064521
• SMILES: n1c(c2c(n1C)cccn2)I
• Canonical SMILES: Cn1nc(c2c1cccn2)I
• InChI: InChI=1S/C7H6IN3/c1-11-5-3-2-4-9-6(5)7(8)10-11/h2-4H,1H3
• InChIKey: NXNLWRAKHMLTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441621
• PubChem SID: 180666886
• PubChem CID: 54595415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.549691
• LogD (pH = 7.4): 1.5496937
• Log P: 1.5496937
• Molar Refractivity: 61.8308 cm^3
• Polarizability: 20.738794 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%