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

• ChemBase ID: 71002
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c12c(cccn1)cc([nH]2)I
• Canonical SMILES: Ic1cc2c([nH]1)nccc2
• InChI: InChI=1S/C7H5IN2/c8-6-4-5-2-1-3-9-7(5)10-6/h1-4H,(H,9,10)
• InChIKey: MIVORZGIUCOUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227270-32-7
• MDL Number: MFCD16875827
• PubChem SID: 162036710
• PubChem CID: 21998694

CALCULATED PROPERTIES

• Acid pKa: 13.653531
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2047336
• LogD (pH = 7.4): 2.2131994
• Log P: 2.2133088
• Molar Refractivity: 46.6016 cm^3
• Polarizability: 19.162832 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%