tert-butyl N-(5-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 290176
• Molecular Formular: C15H21BrN2O4
• Molecular Mass: 373.24224
• Monoisotopic Mass: 372.06846916
• SMILES: Brc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• Canonical SMILES: Brc1ccc(nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O4/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)11-8-7-10(16)9-17-11/h7-9H,1-6H3
• InChIKey: AVJZDKRYPXHWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-2-yl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-2-yl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 2-(N,N-DiBoc-amino)-5-bromopyridine

Database IDs

• CAS Number: 209959-28-4
• PubChem SID: 180675707
• PubChem CID: 18549621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3319936
• LogD (pH = 7.4): 4.3319936
• Log P: 4.3319936
• Molar Refractivity: 85.3439 cm^3
• Polarizability: 33.41268 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%