tert-butyl N-(5-bromopyridin-2-yl)-N-ethylcarbamate

• ChemBase ID: 290831
• Molecular Formular: C12H17BrN2O2
• Molecular Mass: 301.17958
• Monoisotopic Mass: 300.04733979
• SMILES: O=C(OC(C)(C)C)N(c1ncc(Br)cc1)CC
• Canonical SMILES: CCN(c1ccc(cn1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17BrN2O2/c1-5-15(11(16)17-12(2,3)4)10-7-6-9(13)8-14-10/h6-8H,5H2,1-4H3
• InChIKey: GZECTXBOVJVCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-2-yl)-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-2-yl)-N-ethylcarbamate
• Synonyms: tert-Butyl (5-bromopyridin-2-yl)(ethyl)carbamate

Database IDs

• CAS Number: 1032758-85-2
• PubChem SID: 180676362
• PubChem CID: 53217453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2506154
• LogD (pH = 7.4): 3.2506187
• Log P: 3.2506187
• Molar Refractivity: 69.9941 cm^3
• Polarizability: 27.052492 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%