tert-butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 51530
• Molecular Formular: C13H12F3IN2O2
• Molecular Mass: 412.1462596
• Monoisotopic Mass: 411.98956029
• SMILES: n1(c2c(c(c1)I)cc(C(F)(F)F)cn2)C(=O)OC(C)(C)C
• Canonical SMILES: Ic1cn(c2c1cc(cn2)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H12F3IN2O2/c1-12(2,3)21-11(20)19-6-9(17)8-4-7(13(14,15)16)5-18-10(8)19/h4-6H,1-3H3
• InChIKey: CTOFYYMHNAVHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodo-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo-[2,3-b]pyridine-1-carboxylate; tert-Butyl 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 1228183-72-9
• MDL Number: MFCD16622804
• PubChem SID: 162056293
• PubChem CID: 51072017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0216503
• LogD (pH = 7.4): 4.0216503
• Log P: 4.0216503
• Molar Refractivity: 78.9759 cm^3
• Polarizability: 30.528667 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%