ethyl 2-[benzyl(2-ethoxy-2-oxoethyl)amino]acetate

• ChemBase ID: 143268
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CCOC(=O)CN(Cc1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN(Cc1ccccc1)CC(=O)OCC
• InChI: InChI=1S/C15H21NO4/c1-3-19-14(17)11-16(12-15(18)20-4-2)10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: HIZZJSBSOJLOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[benzyl(2-ethoxy-2-oxoethyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[benzyl(2-ethoxy-2-oxoethyl)amino]acetate
• Synonyms: Diethyl benzyliminodiacetate; 苯甲基亚氨基二乙酸二乙酯

Database IDs

• CAS Number: 17136-37-7
• MDL Number: MFCD04039934
• PubChem SID: 162237489; 24880763
• PubChem CID: 5235503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8626907
• LogD (pH = 7.4): 1.8758429
• Log P: 1.8760133
• Molar Refractivity: 75.8053 cm^3
• Polarizability: 29.962923 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 324-325 °C(lit.)
• Density: 1.076 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4930(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: [(H5C2O2C)CH2]2NCH2C6H5

DETAILS

Sigma Aldrich - 574899

Packaging
5 g in glass bottle