CAS No.107233-08-9,CEVIMELINE, HYDROCHLORIDE SALT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	107233-08-9
Name:	CEVIMELINE, HYDROCHLORIDE SALT
Article Data:	9

Formula:	C₁₀H₁₇NOS
Molecular Weight:	199.317
Synonyms:	Spiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane],2'-methyl-, cis-;2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine;Cevimeline;
Density:	1.19 g/cm³
Melting Point:	195-197 °C
Boiling Point:	308.5 °C at 760 mmHg
Flash Point:	140.4 °C
Appearance:	Off-White Solid
PSA:	37.77000
LogP:	2.30010

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Specification

The IUPAC name of Cevimeline is (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]. With the CAS registry number 107233-08-9, it is also named as 2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine. The product's categories are Heterocycles; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals. Besides, it is off-white solid, which is soluble in water, alcohol, chloroform, but insoluble in ether. In addition, its molecular formula is C₁₀H₁₇NOS and molecular weight is 199.31.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.82; (4)ACD/LogD (pH 7.4): -0.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.77 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 55.81 cm³; (15)Molar Volume: 166.2 cm³; (16)Polarizability: 22.12×10^-24cm³; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 140.4 °C; (20)Melting Point: 195-197 °C; (21)Enthalpy of Vaporization: 54.92 kJ/mol; (22)Boiling Point: 308.5 °C at 760 mmHg; (23)Vapour Pressure: 0.000676 mmHg at 25 °C.

Preparation of Cevimeline: first, use 3-Hydroxy-3-thiol methyl quinuclidine soluble in Chloroform. Then add Acetaldehyde and Tintetrachloride to stir at room temperature. And add water and water solution of Sodium hydroxide. Please separate Chloroform layer from water layer. And then extract it by Chloroform. You can combine Chloroform layer. Then add Sulfuric acid to extract by water. Please alkalify this extracting solution by 10 % sodium hydroxide solution. And then extract it by n-Hexane. Then please combine the extracting solution. After drying and filtration, please add Isopropanol solution of 15 % Hydrogen chloride into the filtrate. You would get this chemical after filtration and crystallization.

Uses of Cevimeline: this chemical is used as a muscarinic M1 and M3 receptor agonist. It is also used in the treatment of dry mouth associated with Sjögren's syndrome.

People can use the following data to convert to the molecule structure.
(1)SMILES:O1[C@H](SC[C@@]12CN3CCC2CC3)C
(2)InChI:InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
(3)InChIKey:WUTYZMFRCNBCHQ-PSASIEDQBZ
(4)Std. InChI:InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
(5)Std. InChIKey:WUTYZMFRCNBCHQ-PSASIEDQSA-N