4-Anilino-4-oxobutanoic Acid

The Butanoic acid,4-oxo-4-(phenylamino)-, with the CAS registry number of 102-14-7, is also known as N-Phenylsuccinamidic acid. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. The molecular formula of this chemical is C₁₀H₁₁NO₃ and its molecular weight is 193.1992. What's more, its IUPAC name is 4-Anilino-4-oxobutanoic acid. This chemical's classification code are Drug; Therapeutic Agent. In addition, this chemical can be used as the metabolite (MII) of Suberoylanilide hydroxamic acid.

Physical properties about Butanoic acid,4-oxo-4-(phenylamino)- are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 51.35 cm³; (15)Molar Volume: 150.1 cm³; (16)Polarizability: 20.35×10^-24 cm³; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.286 g/cm³; (19)Flash Point: 233.4 °C; (20)Enthalpy of Vaporization: 76.21 kJ/mol; (21)Boiling Point: 462.3 °C at 760 mmHg; (22)Vapour Pressure: 2.41E-09 mmHg at 25 °C.

Preparation of Butanoic acid,4-oxo-4-(phenylamino)-: this chemical is prepared by reaction of Succinic acid anhydride with Aniline. The reaction needs solvent Acetonitrile. The reaction time is 10 hours with reaction temperature of 40 °C. The yield is about 21 %.

Uses of Butanoic acid,4-oxo-4-(phenylamino)-: it is used to produce other chemicals. For example, it can react with Propan-1-ol to produce N-Phenyl-succinamic acid propyl ester. This reaction needs reagent SOCl₂. The reaction time is 25 minutes. The yield is about 97 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccccc1)CCC(=O)O
(2) InChI: InChI=1/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
(3) InChIKey: KTFGFGGLCMGYTP-UHFFFAOYAR