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

• ChemBase ID: 61599
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1([nH]c2c(c1)cc(C(F)(F)F)cn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ncc(c2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-1-4-2-6(8(15)16)14-7(4)13-3-5/h1-3H,(H,13,14)(H,15,16)
• InChIKey: FBBGQODGGJJBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 2-Carboxy-5-(trifluoromethyl)-7-azaindole; 5-(Trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 5-(Trifluoromethyl)-7-azaindole-2-carboxylic acid

Database IDs

• CAS Number: 784144-05-4
• MDL Number: MFCD15529028
• PubChem SID: 162027340
• PubChem CID: 54758843

CALCULATED PROPERTIES

• Acid pKa: 3.638388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20301133
• LogD (pH = 7.4): -1.6601478
• Log P: 1.5174145
• Molar Refractivity: 48.0476 cm^3
• Polarizability: 17.671404 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330 °C; 328-330°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%