tert-butyl N-[3-azido-1-(4-bromophenyl)propyl]carbamate

• ChemBase ID: 812220
• Molecular Formular: C14H19BrN4O2
• Molecular Mass: 355.23026
• Monoisotopic Mass: 354.06913787
• SMILES: N(C(=O)OC(C)(C)C)C(CCN=[N+]=[N-])c1ccc(cc1)Br
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1)Br)CCN=[N+]=[N-]
• InChI: InChI=1S/C14H19BrN4O2/c1-14(2,3)21-13(20)18-12(8-9-17-19-16)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,20)
• InChIKey: XKBLZEKRHOCWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-azido-1-(4-bromophenyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-azido-1-(4-bromophenyl)propyl]carbamate
• Synonyms: TERT-BUTYL [3-AZIDO-1-(4-BROMOPHENYL)PROPYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.288557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4957879
• LogD (pH = 7.4): 3.4957874
• Log P: 3.6098335
• Molar Refractivity: 84.1476 cm^3
• Polarizability: 32.077446 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%