6-chloro-7-iodo-1H-pyrrolo[3,2-c]pyridine

• ChemBase ID: 43820
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(c2c(cnc1Cl)cc[nH]2)I
• Canonical SMILES: Clc1ncc2c(c1I)[nH]cc2
• InChI: InChI=1S/C7H4ClIN2/c8-7-5(9)6-4(3-11-7)1-2-10-6/h1-3,10H
• InChIKey: KBQWSFZIEJULAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-iodo-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 6-chloro-7-iodo-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 6-Chloro-7-iodo-1H-pyrrolo[3,2-c]pyridine

Database IDs

• MDL Number: MFCD12498711
• PubChem SID: 162048583
• PubChem CID: 45588302

CALCULATED PROPERTIES

• Acid pKa: 13.614626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6064692
• LogD (pH = 7.4): 2.6074884
• Log P: 2.6075017
• Molar Refractivity: 54.2162 cm^3
• Polarizability: 21.765106 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C; 245°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%