tert-butyl N-{2-[(2-aminoethyl)amino]ethyl}carbamate

• ChemBase ID: 152190
• Molecular Formular: C9H21N3O2
• Molecular Mass: 203.28194
• Monoisotopic Mass: 203.16337693
• SMILES: CC(C)(C)OC(=O)NCCNCCN
• Canonical SMILES: NCCNCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H21N3O2/c1-9(2,3)14-8(13)12-7-6-11-5-4-10/h11H,4-7,10H2,1-3H3,(H,12,13)
• InChIKey: KQXGYFNJIMVFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(2-aminoethyl)amino]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(2-aminoethyl)amino]ethyl}carbamate
• Synonyms: N1-Boc-diethylenetriamine; tert-Butyl [2-(2-aminoethylamino)ethyl]carbamate; N1-Boc-2,2′-iminodiethylamine; N1-Boc-二亚乙基三胺; [2-(2-氨基乙基氨基)乙基]氨基甲酸叔丁酯; N1-Boc-2,2′-亚氨基二乙胺

Database IDs

• CAS Number: 193206-49-4
• MDL Number: MFCD06797591
• PubChem SID: 162246335; 24850366
• PubChem CID: 3621142

CALCULATED PROPERTIES

• Acid pKa: 15.498524
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.744227
• LogD (pH = 7.4): -2.554084
• Log P: -0.2947487
• Molar Refractivity: 55.466 cm^3
• Polarizability: 22.267889 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125 °C; 257 °F
• Density: 1.020 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.474

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: 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: ≥97.0%
• Empirical Formula (Hill Notation): C9H21N3O2

DETAILS

Sigma Aldrich - 17752

Application
Protected building block for synthesizing scaffolds for combinatorial chemistry; building block for polyamines, chelators etc 1,2
Packaging
1 mL in glass bottle