2-[(2-aminoethyl)(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 136853
• Molecular Formular: C6H16N2O2
• Molecular Mass: 148.20344
• Monoisotopic Mass: 148.12117776
• SMILES: C(CN(CCO)CCO)N
• Canonical SMILES: NCCN(CCO)CCO
• InChI: InChI=1S/C6H16N2O2/c7-1-2-8(3-5-9)4-6-10/h9-10H,1-7H2
• InChIKey: CYOIAXUAIXVWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-aminoethyl)(2-hydroxyethyl)amino]ethanol
• Synonyms: N,N-Bis(2-hydroxyethyl)ethylenediamine; N,N-双(2-羟乙基)乙二胺

Database IDs

• CAS Number: 3197-06-6
• MDL Number: MFCD00014822
• PubChem SID: 24871700; 162231121
• PubChem CID: 98535

CALCULATED PROPERTIES

• Acid pKa: 15.291975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9906416
• LogD (pH = 7.4): -4.0346293
• Log P: -1.9870183
• Molar Refractivity: 40.5225 cm^3
• Polarizability: 16.083559 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 110 °C/0.02 mmHg(lit.); 174-178°C/3-4mm
• Density: 1.069; 1.069 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: 95%
• Linear Formula: H2NCH2CH2N(CH2CH2OH)2