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68767-14-6

Basic Information
CAS No.: 68767-14-6
Name: Benzeneacetic acid, a-methyl-4-[(2-oxocyclopentyl)methyl]-
Molecular Structure:
Molecular Structure of 68767-14-6 (Benzeneacetic acid, a-methyl-4-[(2-oxocyclopentyl)methyl]-)
Formula: C15H18O3
Molecular Weight: 246.31
Synonyms: 2-[4-[(2-Oxocyclopentan-1-yl)methyl]phenyl]propionicacid;2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic acid;(+-)-p-((2-Oxocyclopentyl)methyl)hydratropic acid;
EINECS: 1806241-263-5
Density: 1.182 g/cm3
Melting Point: 108.5 - 111oC
Boiling Point: 417.9 °C at 760 mmHg
Flash Point: 220.7 °C
Solubility: Insoluble in water
Appearance: Colorless oily matter
Hazard Symbols:
Risk Codes:
Safety: 22-24/25
Transport Information:
PSA: 54.37000
LogP: 2.78640
Downstream Products
80382-23-6
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Specification

The Benzeneacetic acid, a-methyl-4-[(2-oxocyclopentyl)methyl]-, with the CAS registry number 68767-14-6, is also known as Loxoprofen. It belongs to the product category of Active Pharmaceutical Ingredients. This chemical's molecular formula is C15H18O3 and formula weight is 246.31. What's more, its IUPAC name is 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid. Its classification codes are: (1)Analgesics; (2)Analgesics,Non-Narcotic; (3)Anti-InflammatoryAgents; (4)Anti-inflammatoryagents,non-steroidal; (5)AntirheumaticAgents; (6)SensorySystemAgents. Loxoprofen is a non-selective cyclooxygenase inhibitor, and works by reducing the synthesis of prostaglandins from arachidonic acid. You should not breathe dust and avoid contact with skin and eyes when using this chemical. 

Physical properties of Benzeneacetic acid, a-methyl-4-[(2-oxocyclopentyl)methyl]- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): -1.07; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.9; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 68.1 cm3; (15)Molar Volume: 208.2 cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 220.7 °C; (19)Enthalpy of Vaporization: 70.78 kJ/mol; (20)Boiling Point: 417.9 °C at 760 mmHg; (21)Vapour Pressure: 9.92E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(4-chloromethyl-phenyl)-propionic acid ethyl ester, Ethyl 2-oxocyclopentanecarboxylate. This reaction will need reagent aq. KOH, DMF, aq. HBr(47%) and solvent H2O with the reaction time of 2 hours.

Uses of Benzeneacetic acid, a-methyl-4-[(2-oxocyclopentyl)methyl]-: it can be used to produce 2-[4-(2-hydroxyimino-cyclopentylmethyl)-phenyl]-propionic acid. It will need reagent NH2OH·HCl, CH3COONa and solvent ethanol, H2O with the reaction time of 1 hour. The reaction needs heating. The yield is about 93%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O
(2)InChI: InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
(3)InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N