N,N'-bis(2-hydroxyethyl)ethanediamide

• ChemBase ID: 137962
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: C(CO)NC(=O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C(=O)NCCO
• InChI: InChI=1S/C6H12N2O4/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)
• InChIKey: FPQJEXTVQZHURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-hydroxyethyl)ethanediamide
• IUPAC Traditional name: N,N'-bis(2-hydroxyethyl)ethanediamide
• Synonyms: s-Diethanoloxamide; N.N'-Bis(2-hydroxyethyl)oxamide; N,N′-Bis(2-hydroxyethyl)oxamide; N,N-二羟乙基草酰胺; N,N′-双(2-羟乙基)草酰胺

Database IDs

• CAS Number: 1871-89-2
• MDL Number: MFCD00020559
• PubChem SID: 24865625; 162232221
• PubChem CID: 74638

CALCULATED PROPERTIES

• Acid pKa: 12.163194
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8104887
• LogD (pH = 7.4): -2.8104954
• Log P: -2.8104887
• Molar Refractivity: 40.461 cm^3
• Polarizability: 15.6410885 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C dec.; 168 °C (dec.)(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (-CONHCH2CH2OH)2

DETAILS

Sigma Aldrich - 409154

Packaging
50 g in glass bottle