3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 65691
• Molecular Formular: C9H4F3IN2O2
• Molecular Mass: 356.0399396
• Monoisotopic Mass: 355.92696004
• SMILES: c1(cnc2c(c1C(=O)O)c(c[nH]2)I)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(cnc2c1c(I)c[nH]2)C(F)(F)F
• InChI: InChI=1S/C9H4F3IN2O2/c10-9(11,12)3-1-14-7-6(4(13)2-15-7)5(3)8(16)17/h1-2H,(H,14,15)(H,16,17)
• InChIKey: SKWWDEVCYKPVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 3-Iodo-5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridine-4-carboxylic acid; 3-Iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD20487139
• PubChem SID: 162031430
• PubChem CID: 71299165

CALCULATED PROPERTIES

• Acid pKa: 3.4200094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6170551
• LogD (pH = 7.4): -0.7117845
• Log P: 2.6861732
• Molar Refractivity: 61.5326 cm^3
• Polarizability: 23.243326 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false