Ethyl 3-(benzylamino)propanoate

The Ethyl 3-(benzylamino)propanoate, with CAS registry number 23583-21-3, belongs to the following product categories: (1)Aromatic Cinnamic Acids, Esters and Derivatives; (2)Esters; (3)Phenyls & Phenyl-Het. It has the systematic name of ethyl N-benzyl-beta-alaninate. And the chemical formula of this chemical is C₁₂H₁₇NO₂. What's more, its EINECS is 245-759-0.

Physical properties of Ethyl 3-(benzylamino)propanoate: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.61; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 31.74; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 59.7 cm³; (15)Molar Volume: 200.5 cm³; (16)Polarizability: 23.66×10^-24cm³; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.033 g/cm³; (19)Flash Point: 139.6 °C; (20)Enthalpy of Vaporization: 54.78 kJ/mol; (21)Boiling Point: 307.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000737 mmHg at 25°C.

Preparation: this chemical can be prepared by benzylamine and 3-bromo-propionic acid ethyl ester. This reaction will need sovlent tetrahydrofuran. The yield is about 77%.

Uses of Ethyl 3-(benzylamino)propanoate: it can be used to produce 1-benzyl-azetidin-2-one. This reaction will need reagent Sn₂ and solvent tetrahydrofuran. The reaction time is 12 hour(s). The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
The Ethyl 3-(benzylamino)propanoate irritates to eyes, respiratory system and skin. And it is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. Secondly, this chemical is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release it to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCNCc1ccccc1
(2)InChI: InChI=1/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
(3)InChIKey: HCTJHQFFNDLDPF-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
(5)Std. InChIKey: HCTJHQFFNDLDPF-UHFFFAOYSA-N