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

• ChemBase ID: 65650
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(ccc2c(n1)c(c[nH]2)I)Cl
• Canonical SMILES: Clc1ccc2c(n1)c(I)c[nH]2
• InChI: InChI=1S/C7H4ClIN2/c8-6-2-1-5-7(11-6)4(9)3-10-5/h1-3,10H
• InChIKey: DTYKKMQQSSHZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodo-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-chloro-3-iodo-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-Chloro-3-iodo-1H-pyrrolo[3,2-b]pyridine

Database IDs

• MDL Number: MFCD12962967
• PubChem SID: 162031389
• PubChem CID: 53412948

CALCULATED PROPERTIES

• Acid pKa: 12.759653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9933517
• LogD (pH = 7.4): 2.9933503
• Log P: 2.993352
• Molar Refractivity: 53.8442 cm^3
• Polarizability: 21.743765 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