Indobufen

The Indobufen is an organic compound with the formula . The IUPAC name of this chemical is 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid. With the CAS registry number 63610-08-2, it is also named as 1-Oxo-2-(p-((α-ethyl)carboxymethyl)phenyl)isoindoline. The product's classification codes are Analgesics; Analgesics, Non-Narcotic; Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase inhibitors; Drug / Therapeutic Agent; Enzyme Inhibitors; Hematologic Agents; Peripheral Nervous System Agents; Platelet aggregation inhibitors; Sensory System Agents. Besides, it acs as a reversible cyclooxygenase inhibitor. It is the anticoagulant drug and platelet aggregation inhibitor, which has anti-inflammatory analgesic effect.

Physical properties about Indobufen are: (1)ACD/LogP: 3.30; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 0.42; (4)ACD/BCF (pH 5.5): 15.8; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 123.74; (7)ACD/KOC (pH 7.4): 1.96; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 46.61 Å²; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 82.33 cm³; (14)Molar Volume: 231.4 cm³; (15)Polarizability: 32.64×10^-24cm³; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.275 g/cm³; (18)Flash Point: 267.1 °C; (19)Enthalpy of Vaporization: 83.22 kJ/mol; (20)Boiling Point: 518.1 °C at 760 mmHg; (21)Vapour Pressure: 1.47E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by phthalic anhydride, 2 - (4 - aminophenyl) butyric acid and acetic acid. The yield is about 85.1%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(c1ccc(cc1)N3C(=O)c2ccccc2C3)CC
(2)InChI: InChI=1/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
(3)InChIKey: AYDXAULLCROVIT-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
(5)Std. InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N

The toxicity data is as follows: