ethyl 2-(benzylamino)acetate

• ChemBase ID: 67648
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CNCc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CNCc1ccccc1
• InChI: InChI=1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
• InChIKey: ULOLIZHBYWAICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)acetate
• IUPAC Traditional name: ethyl 2-(benzylamino)acetate
• Synonyms: N-Benzylglycine ethyl ester; N-Benzylglycine ethyl ester; Ethyl 2-(benzylamino)acetate; Ethyl benzylaminoacetate; Ethyl (benzylamino)acetate; N-苄基甘氨酸乙酯; (苄基氨基)乙酸乙酯

Database IDs

• CAS Number: 6436-90-4
• EC Number: 229-218-6
• MDL Number: MFCD00009174
• Beilstein Number: 2104816
• PubChem SID: 24891640; 24848142; 162033383
• PubChem CID: 80908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9640043
• LogD (pH = 7.4): 1.4986222
• Log P: 1.51228
• Molar Refractivity: 54.9083 cm^3
• Polarizability: 21.823345 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/1mm; 140-142 °C/10 mmHg(lit.)
• Flash Point: 112°C(233°F); 113 °C; 235.4 °F
• Density: 1.031 g/mL at 25 °C(lit.); 1.048
• Refractive Index: 1.5053; n20/D 1.506; n20/D 1.506(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CH2NHCH2CO2C2H5

DETAILS

Sigma Aldrich - B22704

Packaging
5, 10, 50 g in glass bottle

Sigma Aldrich - 13430

Other Notes
Reagent used to introduce a protected glycine by N-alkylation1,2