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

• ChemBase ID: 290623
• Molecular Formular: C14H21BrN2O2
• Molecular Mass: 329.23274
• Monoisotopic Mass: 328.07863992
• SMILES: O=C(OC(C)(C)C)N(c1ncc(Br)cc1)CCCC
• Canonical SMILES: CCCCN(c1ccc(cn1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21BrN2O2/c1-5-6-9-17(13(18)19-14(2,3)4)12-8-7-11(15)10-16-12/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: JFYHNENQXVHJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1291487-21-2
• PubChem SID: 180676154
• PubChem CID: 54758815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2177067
• LogD (pH = 7.4): 4.2177095
• Log P: 4.2177095
• Molar Refractivity: 79.1191 cm^3
• Polarizability: 30.691969 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%