1,3-diethyl propanedicarboximidate dihydrochloride

• ChemBase ID: 149883
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: CCOC(=N)CC(=N)OCC.Cl.Cl
• Canonical SMILES: CCOC(=N)CC(=N)OCC.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-3-10-6(8)5-7(9)11-4-2;;/h8-9H,3-5H2,1-2H3;2*1H
• InChIKey: TWUQXVGHXWRUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl propanedicarboximidate dihydrochloride
• IUPAC Traditional name: 1,3-diethyl propanedicarboximidate dihydrochloride
• Synonyms: Diethyl malonimidate dihydrochloride; Diethyl malonimidate dihydrochloride; 丙二酰亚胺二乙酯 二盐酸盐

Database IDs

• CAS Number: 10344-69-1
• MDL Number: MFCD00054633
• PubChem SID: 162244045; 24865386
• PubChem CID: 73106

CALCULATED PROPERTIES

• Log P: 0.63347644
• Molar Refractivity: 63.505 cm^3
• Polarizability: 16.484571 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.88501
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.699874
• LogD (pH = 7.4): 0.50462604

PROPERTIES

Physical Property

• Melting Point: 122 °C (dec.)(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: 95+%
• Impurities: <5% ammonium chloride
• Linear Formula: C2H5OC(=NH)CH2C(=NH)OC2H5·2HCl

DETAILS

Sigma Aldrich - 406554

Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Preparation of rhenium cyanobis(oxazoline) oxo complexes as enantioselective reduction catalysts1
• Synthesis of chiral bis(oxazoline)-copper complexes immobilized by donor-acceptor interactions on insoluble organic supports as reusable catalysts for asymmetric Diels-Alder cycloaddition2
• Preparation of nonracemic bis(oxazoline)ruthenium p-cymene complexes and silica-supported analogs as catalysts for the enantioselective transfer hydrogenation of ketones to secondary alcohols3