(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine; bis(sulfuric acid)

• ChemBase ID: 156236
• Molecular Formular: C6H22N4O8S2
• Molecular Mass: 342.39088
• Monoisotopic Mass: 342.08790568
• SMILES: C(CNCCNCCN)N.OS(=O)(=O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.NCCNCCNCCN
• InChI: InChI=1S/C6H18N4.2H2O4S/c7-1-3-9-5-6-10-4-2-8;2*1-5(2,3)4/h9-10H,1-8H2;2*(H2,1,2,3,4)
• InChIKey: JHJMZSFXRNINSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine; bis(sulfuric acid)
• IUPAC Traditional name: bis(sulfuric acid); trien
• Synonyms: Triethylenetetramine disulfate salt dihydrate; 三亚乙基四胺 二硫酸盐 二水合物

Database IDs

• CAS Number: 25291-67-2
• EC Number: 246-792-3
• MDL Number: MFCD00043292
• Beilstein Number: 3723212
• PubChem SID: 24889373; 162250374
• PubChem CID: 16218745

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: 300-305 °C (dec.); 300-305 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; ≥98.0% (T)
• Ignition Residue: ≤0.05%
• Quality: for spectrophotometric det. of Cu
• Linear Formula: NH2CH2CH2(NHCH2CH2)2NH2 · 2H2SO4 · 2H2O