This chemical is called Methyl N-phenyl-beta-alaninate, and its IUPAC name is methyl 3-anilinopropanoate. With the molecular formula of C10H13NO2, its molecular weight is 179.22. The CAS registry number of this chemical is 21911-84-2. Additionally, its EINECS is 244-656-8.
Physical properties of Methyl N-phenyl-beta-alaninate are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 8.4; (6)ACD/BCF (pH 7.4): 8.95; (7)ACD/KOC (pH 5.5): 156.84; (8)ACD/KOC (pH 7.4): 167.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 51.53 cm3; (15)Molar Volume: 161.8 cm3; (16)Polarizability: 20.43×10-24cm3; (17)Surface Tension: 41.2 dyne/cm; (18)Density: 1.107 g/cm3; (19)Flash Point: 140.3 °C; (20)Enthalpy of Vaporization: 54.9 kJ/mol; (21)Boiling Point: 308.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000685 mmHg at 25°C.
Production method of this chemical: The Methyl N-phenyl-beta-alaninate could be obtained by the reactants of acrylic acid methyl ester and aniline. This reaction needs the reagent of glacial acetic acid. The yield is 85 %. In addition, this reaction should be taken for 15 hours by heating.
Uses of this chemical: The Methyl N-phenyl-beta-alaninate could react with 2-chloro-benzothiazole to obtain the 3-(benzothiazol-2-yl-phenyl-amino)-propionic acid methyl ester. The yield is 72 %. In addition, this reaction needs the temperature of 130-140 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCNc1ccccc1
(2)InChI: InChI=1/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
(3)InChIKey: TWAMXXLZDQNMCF-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
(5)Std. InChIKey: TWAMXXLZDQNMCF-UHFFFAOYSA-N
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