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

• ChemBase ID: 289287
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: Ic1c[nH]c2cccnc12
• Canonical SMILES: Ic1c[nH]c2c1nccc2
• InChI: InChI=1S/C7H5IN2/c8-5-4-10-6-2-1-3-9-7(5)6/h1-4,10H
• InChIKey: ZLVQSDNBINQPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1083181-26-3
• MDL Number: MFCD11559019
• PubChem SID: 180674818
• PubChem CID: 46856430

CALCULATED PROPERTIES

• Acid pKa: 13.00471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.16395
• LogD (pH = 7.4): 2.1690636
• Log P: 2.16913
• Molar Refractivity: 47.9781 cm^3
• Polarizability: 19.72613 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%