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

• ChemBase ID: 811796
• Molecular Formular: C14H19Br2NO2
• Molecular Mass: 393.11416
• Monoisotopic Mass: 390.97825285
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)c1ccc(cc1)Br
• Canonical SMILES: BrCCC(c1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19Br2NO2/c1-14(2,3)19-13(18)17-12(8-9-15)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,18)
• InChIKey: UAPISCZVBFRXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924817-79-8

CALCULATED PROPERTIES

• Acid pKa: 12.966239
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.329576
• LogD (pH = 7.4): 4.329575
• Log P: 4.329576
• Molar Refractivity: 83.8896 cm^3
• Polarizability: 32.577625 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%