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

• ChemBase ID: 64876
• Molecular Formular: C11H6F6N2O2
• Molecular Mass: 312.1679592
• Monoisotopic Mass: 312.03334676
• SMILES: c1c(nc2[nH]c(cc2c1C(F)(F)F)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6N2O2/c1-21-9(20)6-2-4-5(10(12,13)14)3-7(11(15,16)17)19-8(4)18-6/h2-3H,1H3,(H,18,19)
• InChIKey: UUATXEKVWVJEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1146081-29-9
• MDL Number: MFCD11982850
• PubChem SID: 162030615
• PubChem CID: 46779117

CALCULATED PROPERTIES

• Acid pKa: 9.391023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2867713
• LogD (pH = 7.4): 3.2829545
• Log P: 3.2868228
• Molar Refractivity: 58.4184 cm^3
• Polarizability: 21.306648 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%