1-({2-[bis(2-hydroxypropyl)amino]ethyl}(2-hydroxypropyl)amino)propan-2-ol

• ChemBase ID: 88929
• Molecular Formular: C14H32N2O4
• Molecular Mass: 292.41488
• Monoisotopic Mass: 292.23620751
• SMILES: N(CCN(CC(C)O)CC(C)O)(CC(C)O)CC(C)O
• Canonical SMILES: CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O
• InChI: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3
• InChIKey: NSOXQYCFHDMMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[bis(2-hydroxypropyl)amino]ethyl}(2-hydroxypropyl)amino)propan-2-ol
• IUPAC Traditional name: edetol; quadrol
• Synonyms: Quadrol; N,N,N',N'-Tetrakis(2-hydroxyprop-1-yl)ethane-1,2-diamine; Quadrol®; (Ethylenedinitrilo)tetra-2-propanol; N,N,N′,N′-Tetrakis(2-Hydroxypropyl)ethylenediamine; N,N,N',N'-TETRA(2-HYDROXYPROPYL)ETHYLENEDIAMINE; 1,1',1'',1'''-(Ethane-1,2-diylbis(azanetriyl))tetrakis(propan-2-ol); Ethylenediamine-N,N,N',N'-tetra-2-propanol; N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine; (乙烯二腈)四-2-丙醇; N,N,N′,N′-四(2-羟丙基)乙二胺; N,N,N',N'-四-(2羟基丙基)乙二胺

Database IDs

• CAS Number: 102-60-3
• EC Number: 203-041-4
• MDL Number: MFCD00004534
• Beilstein Number: 1781143
• Merck Index: 143599
• PubChem SID: 162075822; 24847480
• PubChem CID: 7615

CALCULATED PROPERTIES

• Acid pKa: 14.685251
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.58596
• LogD (pH = 7.4): -2.9794495
• Log P: -0.88529396
• Molar Refractivity: 80.8516 cm^3
• Polarizability: 32.060474 Å^3
• Polar Surface Area: 87.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-181 °C/0.8 mmHg(lit.); 175-181°C/0.8mm; 240°C/10mm
• Flash Point: >110°C(230°F); 100 °C; 212 °F
• Density: 1.013; 1.013 g/mL at 25 °C(lit.); 1.03 g/mL at 20 °C(lit.); 1.030
• Refractive Index: 1.48; 1.4800; n20/D 1.4812(lit.)
• Vapor Pressure: 1 mmHg ( 20 °C)

Safety Information

• Storage Warning: Irritant
• RTECS: UB5604000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 24-37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 98%; 99%
• Grade: purum
• Linear Formula: [CH3CH(OH)CH2]2NCH2CH2N[CH2CH(OH)CH3]2

DETAILS

MP Biomedicals - 05203217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122262

Packaging
1 L in glass bottle
5 mL in glass bottle
Legal Information
Quadrol is a registered trademark of BASF Corporation

Sigma Aldrich - 87640

Legal Information
Quadrol is a registered trademark of BASF Corporation

REFERENCES

• Reagent for manganese: Anal. Chim. Acta, 31, 318 (1964).
• Biological buffer: Z. Physiol Chem., 360, 997 (1979).