tert-butyl 3-{[(5-bromo-3-iodopyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 44923
• Molecular Formular: C15H20BrIN2O3
• Molecular Mass: 483.13937
• Monoisotopic Mass: 481.97020251
• SMILES: c1(cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cnc(c(c1)I)OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20BrIN2O3/c1-15(2,3)22-14(20)19-5-4-10(8-19)9-21-13-12(17)6-11(16)7-18-13/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: XHCNPPGHZLIEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(5-bromo-3-iodopyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(5-bromo-3-iodopyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((5-bromo-3-iodopyridin-2-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-iodopyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-iodopyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1186311-10-3
• MDL Number: MFCD12922761
• PubChem SID: 162049686
• PubChem CID: 46737880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8745964
• LogD (pH = 7.4): 3.8745968
• Log P: 3.8745968
• Molar Refractivity: 96.9328 cm^3
• Polarizability: 37.9374 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H20BrIN2O3

DETAILS

Sigma Aldrich - ADE000698

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