CAS No.7063-51-6,4-{5-[(5-cyano-1-ethyl-4-methyl-2-morpholin-4-yl-6-oxo-1,6-dihydropyridin-3-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7063-51-6
Name:	4-{5-[(5-cyano-1-ethyl-4-methyl-2-morpholin-4-yl-6-oxo-1,6-dihydropyridin-3-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoic acid

Formula:	C₁₄H₁₉NO₂
Molecular Weight:	233.31
Synonyms:	Cyclohexanone, 2-(o-methoxyphenyl)-2-(methylamino)- (7CI,8CI);2-MeO-ketamine;Methoxyketamine;
Density:	1.1±0.1 g/cm³
Boiling Point:	376.4±42.0 °C at 760 mmHg
Flash Point:	181.5±27.9 °C
PSA:	38.33000
LogP:	2.64390

Synthetic route

: 7063-51-6
(±)-2-(2-methoxyphenyl)-2-(methylamino)cyclohexanone

: C14H19NO2

: C14H19NO2

Conditions

Conditions	Yield
With β‐cyclodextrin In aq. phosphate buffer at 25℃; pH=2.5; Reagent/catalyst; Resolution of racemate;

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Specification

The Cyclohexanone, 2-(2-methoxyphenyl)-2-(methylamino)-, with the CAS registry number 7063-51-6, is also known as 2-MeO-ketamine. This chemical's molecular formula is C₁₄H₁₉NO₂ and molecular weight is 233.31. What's more, its systematic name is called 2-(2-Methoxyphenyl)-2-(methylamino)cyclohexanone. This chemical is a designer drug of the arylcyclohexylamine class. The Product is an analog of ketamine in which the chlorine atom has been replaced with a methoxy group. Its synthesis by rearrangement of an amino ketone.

Physical properties about Cyclohexanone, 2-(2-methoxyphenyl)-2-(methylamino)- are: (1)ACD/LogP: 1.50±0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 5.34; (7)ACD/KOC (pH 5.5): 3.79; (8)ACD/KOC (pH 7.4): 102.45; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 67.3±0.4 cm³; (15)Molar Volume: 213.7±5.0 cm³; (16)Polarizability: 26.7±0.5×10^-24cm³; (17)Surface Tension: 41.7±5.0 dyne/cm; (18)Density: 1.1±0.1 g/cm³; (19)Flash Point: 181.5±27.9 °C; (20)Enthalpy of Vaporization: 62.4±3.0 kJ/mol; (21)Boiling Point: 376.4±42.0 °C at 760 mmHg ; (22)Vapour Pressure: 0.0±0.9 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CNC1(CCCCC1=O)c2ccccc2OC
(2) InChI: InChI=1S/C14H19NO2/c1-15-14(10-6-5-9-13(14)16)11-7-3-4-8-12(11)17-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3
(3) InChIKey: OYAUVHORXFUVAJ-UHFFFAOYSA-N