tert-butyl N-(2-bromopyridin-4-yl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 798231
• Molecular Formular: C15H21BrN2O4
• Molecular Mass: 373.24224
• Monoisotopic Mass: 372.06846916
• SMILES: n1c(cc(cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(N(c1ccnc(c1)Br)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O4/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)10-7-8-17-11(16)9-10/h7-9H,1-6H3
• InChIKey: OICLTQVXTGPTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromopyridin-4-yl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromopyridin-4-yl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 4-[di(tert-butoxycarbonyl)aMino]-2-broMopyridine

Database IDs

• CAS Number: 1044148-89-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9430573
• LogD (pH = 7.4): 3.9430583
• Log P: 3.9430583
• Molar Refractivity: 85.8726 cm^3
• Polarizability: 33.457676 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%