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

• ChemBase ID: 294510
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: Ic1nc2c(cc[nH]2)cc1
• Canonical SMILES: Ic1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C7H5IN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)
• InChIKey: MQMMRWCGPSEGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 189882-32-4
• MDL Number: MFCD06659672
• PubChem SID: 180680041
• PubChem CID: 10705419

CALCULATED PROPERTIES

• Acid pKa: 15.455586
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.183311
• LogD (pH = 7.4): 2.1833293
• Log P: 2.1833296
• Molar Refractivity: 48.0108 cm^3
• Polarizability: 19.181147 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%