tert-butyl N-[2-(trimethylazaniumyl)ethyl]carbamate bromide

• ChemBase ID: 179216
• Molecular Formular: C10H23BrN2O2
• Molecular Mass: 283.20582
• Monoisotopic Mass: 282.09428999
• SMILES: N(CC[N+](C)(C)C)C(=O)OC(C)(C)C.[Br-]
• Canonical SMILES: O=C(OC(C)(C)C)NCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C10H22N2O2.BrH/c1-10(2,3)14-9(13)11-7-8-12(4,5)6;/h7-8H2,1-6H3;1H
• InChIKey: RHUOZGJXIMWASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(trimethylazaniumyl)ethyl]carbamate bromide
• IUPAC Traditional name: tert-butyl N-[2-(trimethylammonio)ethyl]carbamate bromide
• Synonyms: Trimethyl (2-N-t-Butoxycarbonylamino)ethylammonium Bromide

Database IDs

• PubChem SID: 164235126
• PubChem CID: 45040637

CALCULATED PROPERTIES

• Acid pKa: 14.181474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.2770534
• LogD (pH = 7.4): -3.2770433
• Log P: -3.2770536
• Molar Refractivity: 68.7245 cm^3
• Polarizability: 22.518559 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 138-141°C