3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propan-1-amine

• ChemBase ID: 145624
• Molecular Formular: C10H24N2O3
• Molecular Mass: 220.30916
• Monoisotopic Mass: 220.17869264
• SMILES: C(CN)COCCOCCOCCCN
• Canonical SMILES: NCCCOCCOCCOCCCN
• InChI: InChI=1S/C10H24N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-12H2
• InChIKey: JCEZOHLWDIONSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propan-1-amine
• IUPAC Traditional name: 3-{2-[2-(3-aminopropoxy)ethoxy]ethoxy}propan-1-amine
• Synonyms: O,O′-Bis(3-aminopropyl)diethylene glycol; 4,7,10-Trioxa-1,13-tridecanediamine; 3,3'-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine); O,O′-双(3-氨丙基)二乙二醇; 4,7,10-三氧-1,13-十三烷二胺

Database IDs

• CAS Number: 4246-51-9
• EC Number: 224-207-2
• MDL Number: MFCD00059850
• Beilstein Number: 1760709
• PubChem SID: 24889745; 24862981; 162239829
• PubChem CID: 20239

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.4883695
• LogD (pH = 7.4): -6.564241
• Log P: -1.4434497
• Molar Refractivity: 60.7299 cm^3
• Polarizability: 24.285595 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-148 °C/4 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.464(lit.); n20/D 1.465

Safety Information

• RTECS: ID6475000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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 3

Product Information

• Purity: ≥98.0% (GC); ≥98.0% (NT); 95+%; 97%
• Grade: purum
• Linear Formula: O[CH2CH2O(CH2)3NH2]2

DETAILS

Sigma Aldrich - 369519

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 92892

Other Notes
Starting material employed in the synthesis of aza-crowns and related compounds1,2,3