tert-butyl N-(12-bromododecyl)carbamate

• ChemBase ID: 162498
• Molecular Formular: C17H34BrNO2
• Molecular Mass: 364.36136
• Monoisotopic Mass: 363.17729133
• SMILES: N(CCCCCCCCCCCCBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCCCCCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H34BrNO2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15H2,1-3H3,(H,19,20)
• InChIKey: NMEYVOTVGMXGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(12-bromododecyl)carbamate
• IUPAC Traditional name: tert-butyl N-(12-bromododecyl)carbamate
• Synonyms: N-(12-Bromododecyl)carbamic Acid 1,1-Dimethylethyl Ester; 12-(t-Boc-amino)-1-dodecyl Bromide

Database IDs

• CAS Number: 887353-35-7
• PubChem SID: 162256633
• PubChem CID: 4206147

CALCULATED PROPERTIES

• Acid pKa: 16.170292
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.8504953
• LogD (pH = 7.4): 5.8504953
• Log P: 5.8504953
• Molar Refractivity: 93.4366 cm^3
• Polarizability: 36.56543 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid