(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine dihydrochloride

• ChemBase ID: 130563
• Molecular Formular: C6H20Cl2N4
• Molecular Mass: 219.1558
• Monoisotopic Mass: 218.10650202
• SMILES: C(CNCCNCCN)N.Cl.Cl
• Canonical SMILES: NCCNCCNCCN.Cl.Cl
• InChI: InChI=1S/C6H18N4.2ClH/c7-1-3-9-5-6-10-4-2-8;;/h9-10H,1-8H2;2*1H
• InChIKey: WYHIICXRPHEJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine dihydrochloride
• IUPAC Traditional name: trien dihydrochloride
• Synonyms: Triethylenetetramine dihydrochloride; 三亚乙基四胺 二盐酸盐

Database IDs

• CAS Number: 38260-01-4
• EC Number: 253-854-3
• MDL Number: MFCD00012889
• Beilstein Number: 5961763
• PubChem SID: 162224841; 24889372; 24900254
• PubChem CID: 71433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -9.501732
• LogD (pH = 7.4): -6.2998686
• Log P: -2.1512494
• Molar Refractivity: 43.3174 cm^3
• Polarizability: 17.900114 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °C; 120-125 °C (dec.)

Safety Information

• RTECS: KH8587085
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); ≥99.0% (AT)
• Grade: puriss.; purum
• Quality: 2×cryst.
• Linear Formula: NH2CH2CH2(NHCH2CH2)2NH2 · 2HCl

DETAILS

Sigma Aldrich - T5033

包装
25 g in glass bottle