tert-butyl N-(5-bromo-2-chlorophenyl)-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 91414
• Molecular Formular: C16H21BrClNO4
• Molecular Mass: 406.69924
• Monoisotopic Mass: 405.03424784
• SMILES: N(c1c(ccc(c1)Br)Cl)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1cc(Br)ccc1Cl)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H21BrClNO4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-9-10(17)7-8-11(12)18/h7-9H,1-6H3
• InChIKey: YOBMEMQNHQDULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-2-chlorophenyl)-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-2-chlorophenyl)-N-(tert-butoxycarbonyl)carbamate
• Synonyms: 2-[N,N-Bis(tert-butoxycarbonyl)amino]-4-bromo-1-chlorobenzene; 5-Bromo-2-chloroaniline, N,N-Bis-BOC protected 97%

Database IDs

• MDL Number: MFCD09258633
• PubChem SID: 162078113
• PubChem CID: 26967473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.559253
• LogD (pH = 7.4): 5.559253
• Log P: 5.559253
• Molar Refractivity: 91.9921 cm^3
• Polarizability: 36.20344 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant