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

• ChemBase ID: 65682
• Molecular Formular: C8H4ClIN2O2
• Molecular Mass: 322.48703
• Monoisotopic Mass: 321.90060306
• SMILES: c1(c(nc2c(c1)c(c[nH]2)I)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc2[nH]cc(c2cc1Cl)I
• InChI: InChI=1S/C8H4ClIN2O2/c9-4-1-3-5(10)2-11-7(3)12-6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
• InChIKey: ATFXUEUBWDIJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380923
• PubChem SID: 162031421
• PubChem CID: 71299158

CALCULATED PROPERTIES

• Acid pKa: 3.2973213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53962773
• LogD (pH = 7.4): -0.64357895
• Log P: 2.79822
• Molar Refractivity: 59.9917 cm^3
• Polarizability: 23.65119 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false