3-iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 294575
• Molecular Formular: C8H7IN2
• Molecular Mass: 258.05905
• Monoisotopic Mass: 257.96539623
• SMILES: Cc1ccc2c([nH]cc2I)n1
• Canonical SMILES: Cc1ccc2c(n1)[nH]cc2I
• InChI: InChI=1S/C8H7IN2/c1-5-2-3-6-7(9)4-10-8(6)11-5/h2-4H,1H3,(H,10,11)
• InChIKey: KCFDOTPIOWJBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Iodo-6-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1000340-29-3
• MDL Number: MFCD09880117
• PubChem SID: 180680106
• PubChem CID: 24729556

CALCULATED PROPERTIES

• Acid pKa: 14.31255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2408395
• LogD (pH = 7.4): 2.2815657
• Log P: 2.2821121
• Molar Refractivity: 52.8942 cm^3
• Polarizability: 20.845306 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%