5-chloro-4-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 23873
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(cnc2c(c1I)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1I)cc[nH]2
• InChI: InChI=1S/C7H4ClIN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: NJGCYVPPTNYVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-4-iodo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-4-iodo-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-4-iodo-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1020056-77-2
• MDL Number: MFCD09965892
• PubChem SID: 160987180
• PubChem CID: 26076420

CALCULATED PROPERTIES

• Acid pKa: 14.55475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.754764
• LogD (pH = 7.4): 2.7547863
• Log P: 2.7547865
• Molar Refractivity: 53.1075 cm^3
• Polarizability: 21.106375 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

Product Information

• Empirical Formula (Hill Notation): C7H4ClIN2

DETAILS

Sigma Aldrich - ADE000989

Other Notes
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