5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

• ChemBase ID: 65685
• Molecular Formular: C8H4ClIN2O
• Molecular Mass: 306.48763
• Monoisotopic Mass: 305.90568844
• SMILES: c1(c(nc2c(c1)c(c[nH]2)I)C=O)Cl
• Canonical SMILES: Clc1cc2c(I)c[nH]c2nc1C=O
• InChI: InChI=1S/C8H4ClIN2O/c9-5-1-4-6(10)2-11-8(4)12-7(5)3-13/h1-3H,(H,11,12)
• InChIKey: CYDZWQDJKFBYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• Synonyms: 5-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

Database IDs

• MDL Number: MFCD20487111
• PubChem SID: 162031424
• PubChem CID: 71299160

CALCULATED PROPERTIES

• Acid pKa: 13.828646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1418278
• LogD (pH = 7.4): 3.1418319
• Log P: 3.141832
• Molar Refractivity: 59.3063 cm^3
• Polarizability: 23.08556 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false