tert-butyl N-(6-aminohexyl)carbamate

• ChemBase ID: 68050
• Molecular Formular: C11H24N2O2
• Molecular Mass: 216.32046
• Monoisotopic Mass: 216.18377802
• SMILES: C(CCCCCNC(=O)OC(C)(C)C)N
• Canonical SMILES: NCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H24N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12/h4-9,12H2,1-3H3,(H,13,14)
• InChIKey: RVZPDKXEHIRFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-aminohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-aminohexyl)carbamate
• Synonyms: N-(6-Aminohexyl)-carbamic Acid 1,1-Dimethylethyl Ester; (6-Aminohexyl)carbamic Acid tert-Butyl Ester; 1-((tert-Butoxycarbonyl)amino)-6-aminohexane; tert-Butyl N-(6-aminohexyl)carbamate; N-Boc-1,6-diaminohexane; N-(tert-Butoxycarbonyl)hexamethylenediamine; N-Boc-1,6-diaminohexane; N-Boc-1,6-diaminohexane; tert-Butyl-N-(6-aminohexyl)carbamate; N-Boc-1,6-hexanediamine; N-Boc-1,6-二氨基己烷; N-(6-氨基己基)氨基甲酸叔丁酯; N-Boc-1,6-二氨基己烷; N-Boc-1,6-己二胺

Database IDs

• CAS Number: 51857-17-1
• EC Number: 000-000-0
• MDL Number: MFCD00671489
• Beilstein Number: 2219107; 2089264
• PubChem SID: 24887426; 162033782
• PubChem CID: 2733170

CALCULATED PROPERTIES

• Acid pKa: 16.227276
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4878738
• LogD (pH = 7.4): -1.068097
• Log P: 1.5361145
• Molar Refractivity: 61.4536 cm^3
• Polarizability: 24.417141 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Boiling Point: 106-110°C/0.3mm
• Flash Point: >110°C(230°F); 125 °C; 257 °F
• Density: 0.965; 0.965 g/mL at 20 °C(lit.)
• Refractive Index: 1.4620; n20/D 1.462

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Empirical Formula (Hill Notation): C11H24N2O2

DETAILS

Sigma Aldrich - 79229

Application
Reagent for the introduction of a C6-spacer.
Other Notes
Reagent for the introduction of a C6-spacer1,2
Packaging
1, 5 g in glass bottle