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

• ChemBase ID: 272358
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c12c(c[nH]c1ccnc2)I
• Canonical SMILES: Ic1c[nH]c2c1cncc2
• InChI: InChI=1S/C7H5IN2/c8-6-4-10-7-1-2-9-3-5(6)7/h1-4,10H
• InChIKey: AGKRAGHEIVZOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877060-47-4
• MDL Number: MFCD08234839
• PubChem SID: 164328268
• PubChem CID: 11687385

CALCULATED PROPERTIES

• Acid pKa: 13.309679
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8232486
• LogD (pH = 7.4): 1.4092928
• Log P: 1.7832799
• Molar Refractivity: 48.3501 cm^3
• Polarizability: 19.713114 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%; 95+%