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

• ChemBase ID: 44942
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(cnc2c(c1)c(c[nH]2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c[nH]c2c1cc(cn2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-5-6(8(15)16)3-14-7(5)13-2-4/h1-3H,(H,13,14)(H,15,16)
• InChIKey: RYRSBBCTBCSZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1171920-15-2
• MDL Number: MFCD12922778
• PubChem SID: 162049705
• PubChem CID: 46737904

CALCULATED PROPERTIES

• Acid pKa: 3.5362692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2277258
• LogD (pH = 7.4): -1.6159718
• Log P: 1.5655512
• Molar Refractivity: 48.1701 cm^3
• Polarizability: 17.670656 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

Product Information

• Empirical Formula (Hill Notation): C9H5F3N2O2

DETAILS

Sigma Aldrich - ADE001018

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis