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Basic information

  • Name:

  • Pregabalin

  • CAS No.:

  • 148553-50-8

  • Formula:
  • C8H17NO2
  • Synonyms:
  • Hexanoic acid, 3-(aminomethyl)-5-methyl-, (S)-;3-isobutyl GABA;(R-)-3-isobutyl GABA;CI 1008;PD 144723;CI-1008;Hexanoic acid, 3-(aminomethyl)-5-methyl-, (3S)-;Lyrica;Pregablin;(3S)-3-(aminomethyl)-5-methylhexanoic acid;(S)-(+)-3-Aminomethyl-5-methylhexanoic acid;

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History

Pregabalin was first developed by medicinal chemist Richard Bruce Silverman at Northwestern University in the United States. In 2004,The drug was approved in the European Union. Pregabalin received U.S. FDA approval for use in treating epilepsy, diabetic neuropathy pain and post-herpetic neuralgia in December 2004, and appeared on the U.S. market in fall 2005.

Specification

The Pregabalin is an organic compound with the formula C8H17NO2. The IUPAC name of this chemical is (3S)-3-(aminomethyl)-5-methylhexanoic acid. With the CAS registry number 148553-50-8, it is also named as (S)-3-(aminomethyl)-5-methylhexanoic acid. The product's categories are APIs; Miscellaneous Biochemicals; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals; API. Besides, it is an off-white solid, which is an anticonvulsant drug used for neuropathic pain and as an adjunct therapy for partial seizures with or without secondary generalization in adults. It has also been found effective for generalized anxiety disorder and is approved for this use in the European Union. It was designed as a more potent successor to gabapentin.

Physical properties about Pregabalin are: (1)ACD/LogP: 1.12; (2)ACD/LogD (pH 5.5): -1.39; (3)ACD/LogD (pH 7.4): -1.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 44.12 cm3; (14)Molar Volume: 159.6 cm3; (15)Polarizability: 17.49×10-24cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Density: 0.997 g/cm3; (18)Flash Point: 119.5 °C; (19)Enthalpy of Vaporization: 56.4 kJ/mol; (20)Boiling Point: 274 °C at 760 mmHg; (21)Vapour Pressure: 0.00153 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@H](CC(C)C)CN
(2)InChI: InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
(3)InChIKey: AYXYPKUFHZROOJ-ZETCQYMHBI
(4)Std. InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
(5)Std. InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N

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