methyl 6-(furan-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 64877
• Molecular Formular: C14H9F3N2O3
• Molecular Mass: 310.2280696
• Monoisotopic Mass: 310.05652682
• SMILES: c1c(nc2[nH]c(cc2c1C(F)(F)F)C(=O)OC)c1occc1
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1ccco1
• InChI: InChI=1S/C14H9F3N2O3/c1-21-13(20)10-5-7-8(14(15,16)17)6-9(18-12(7)19-10)11-3-2-4-22-11/h2-6H,1H3,(H,18,19)
• InChIKey: IFFFBUGNMCTIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(furan-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(furan-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: 4-(Trifluoromethyl)-6-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; Methyl 6-(fur-2-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 6-(fur-2-yl)-4-(trifluoromethyl)-7-azaindole-2-carboxylate

Database IDs

• CAS Number: 1027511-30-3
• MDL Number: MFCD10574897
• PubChem SID: 162030616
• PubChem CID: 45073319

CALCULATED PROPERTIES

• Acid pKa: 9.453457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1163728
• LogD (pH = 7.4): 3.113092
• Log P: 3.1164463
• Molar Refractivity: 69.9718 cm^3
• Polarizability: 27.351482 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%