tert-butyl N-(6-bromohexyl)carbamate

• ChemBase ID: 139621
• Molecular Formular: C11H22BrNO2
• Molecular Mass: 280.20188
• Monoisotopic Mass: 279.08339095
• SMILES: CC(C)(C)OC(=O)NCCCCCCBr
• Canonical SMILES: BrCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22BrNO2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h4-9H2,1-3H3,(H,13,14)
• InChIKey: NXQXVXILNVTMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-bromohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-bromohexyl)carbamate
• Synonyms: N-(6-Bromohexyl)carbamic Acid 1,1-Dimethylethyl Ester; (6-Bromohexyl)carbamic Acid tert-Butyl Ester; N-(tert-Butoxycarbonyl)-6-bromohexylamine; tert-Butyl(6-bromohexyl)carbamate; N-Boc-6-bromohexylamine; tert-Butyl (6-broMohexyl)carbaMate; tert-Butyl N-(6-bromohexyl)carbamate; 6-(Boc-amino)hexyl bromide; N-(6-溴己基)氨基甲酸叔丁酯; 6-(Boc-氨基)溴己烷

Database IDs

• CAS Number: 142356-33-0
• MDL Number: MFCD06201019
• PubChem SID: 24889186; 162233869; 24850071
• PubChem CID: 16211353

CALCULATED PROPERTIES

• Acid pKa: 15.335168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1830833
• LogD (pH = 7.4): 3.1830833
• Log P: 3.1830833
• Molar Refractivity: 65.8306 cm^3
• Polarizability: 25.620232 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Liquid
• Density: 1.192 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.473

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-52/53
• Safety Statements: 61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C11H22BrNO2

DETAILS

Sigma Aldrich - 89171

Other Notes
Building block for preparing analogs of biologically active compounds1,2
Packaging
2.5 g in glass bottle

Toronto Research Chemicals - B643600

An intermediate used in the synthesis of fluorescent indicators and various inhibitors

REFERENCES

• Suzuki, T., et al.: Bioorg. Med. Chem. Lett., 17, 4208 (2007)
• Woodroofe, C., et al.: Biochem., 47, 10383 (2007)