(2-aminoethyl)({3-[(2-aminoethyl)amino]propyl})amine

• ChemBase ID: 75140
• Molecular Formular: C7H20N4
• Molecular Mass: 160.2605
• Monoisotopic Mass: 160.16879666
• SMILES: N(CCN)CCCNCCN
• Canonical SMILES: NCCNCCCNCCN
• InChI: InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
• InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({3-[(2-aminoethyl)amino]propyl})amine
• IUPAC Traditional name: 1,4,8,11-tetraazaundecane
• Synonyms: N,N'-Bis(2-aminoethyl)propane-1,3-diamine; 1,4,8,11-Tetraazaundecane; N,N′-Bis(2-aminoethyl)-1,3-propanediamine; N,N′-二(2-氨乙基)-1,3-丙二胺

Database IDs

• CAS Number: 4741-99-5
• EC Number: 225-254-1
• MDL Number: MFCD00008174
• Beilstein Number: 1742732
• PubChem SID: 24860105; 24848545; 162040058
• PubChem CID: 78479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -9.998628
• LogD (pH = 7.4): -6.752603
• Log P: -2.0912898
• Molar Refractivity: 48.1828 cm^3
• Polarizability: 19.74587 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-145 °C/8 mmHg(lit.); 280°C
• Flash Point: >100°C; 110 °C; 230 °F
• Density: 0.96; 0.96 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494; n20/D 1.494(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• 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: ≥97.0% (NT); 97%
• Grade: purum; technical grade
• Linear Formula: H2NCH2CH2NH(CH2)3NHCH2CH2NH2

DETAILS

Sigma Aldrich - 333131

Packaging
1, 5 g in glass bottle