tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate

• ChemBase ID: 162534
• Molecular Formular: C13H26BrNO5
• Molecular Mass: 356.25324
• Monoisotopic Mass: 355.09943494
• SMILES: BrCCOCCOCCOCCNC(=O)OC(C)(C)C
• Canonical SMILES: BrCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26BrNO5/c1-13(2,3)20-12(16)15-5-7-18-9-11-19-10-8-17-6-4-14/h4-11H2,1-3H3,(H,15,16)
• InChIKey: GNDQONYTPMGMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate
• Synonyms: 2-{2-[2-(2-Boc-aminoethoxy)ethoxy]ethoxy}ethyl Bromide; 13-Bromo-5,8,11-trioxa-2-azatridecanoic Acid 1,1-Dimethylethyl Ester; 1-Boc-amino-3,6,9-trioxaundecanyl-11-bromide

Database IDs

• CAS Number: 1076199-21-7
• PubChem SID: 162256669
• PubChem CID: 29974540

CALCULATED PROPERTIES

• Acid pKa: 14.56577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5756971
• LogD (pH = 7.4): 1.5756971
• Log P: 1.5756971
• Molar Refractivity: 80.2491 cm^3
• Polarizability: 31.537336 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethanol,
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere