4-(BENZYLAMINO)-4-OXOBUTANOIC ACID

The Butanoic acid,4-oxo-4-[(phenylmethyl)amino]-, with the CAS registry number of 64984-60-7, is also known as 3-(Benzylcarbamoyl)propanoic acid. The molecular formula of this chemical is C₁₁H₁₃NO₃ and its molecular weight is 207.22582. What's more, its IUPAC name is 4-(Benzylamino)-4-oxobutanoic acid.

Physical properties about Butanoic acid,4-oxo-4-[(phenylmethyl)amino]- are: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.07; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 46.61 Å²; (11)Index of Refraction: 1.549; (12)Molar Refractivity: 54.88 cm³; (13)Molar Volume: 172.3 cm³; (14)Polarizability: 21.75×10^-24 cm³; (15)Surface Tension: 49.9 dyne/cm; (16)Density: 1.202 g/cm³; (17)Flash Point: 246.1 °C; (18)Enthalpy of Vaporization: 78.83 kJ/mol; (19)Boiling Point: 483.3 °C at 760 mmHg; (20)Vapour Pressure: 3.75E-10 mmHg at 25 °C.

Preparation of Butanoic acid,4-oxo-4-[(phenylmethyl)amino]-: this chemical is prepared by reaction of Succinic acid anhydride with Benzylamine. The reaction needs solvent Acetonitrile. The reaction time is 10 hours with reaction temperature of 40 °C. The yield is about 23 %.

Uses of Butanoic acid,4-oxo-4-[(phenylmethyl)amino]-: it is used to produce other chemicals. For example, it is used to produce N-Benzyl-succinimide by heating. This reaction needs reagents AcONa and Ac₂O. The reaction time is 8 hours.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC(=O)NCc1ccccc1
(2) InChI: InChI=1/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
(3) InChIKey: GFVMZKFJMYHDNM-UHFFFAOYAL