CAS No.112111-45-2,(R)-(-)-Modafinil acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112111-45-2
Name:	(R)-(-)-Modafinil acid
Article Data:	9

Formula:	C₁₅H₁₄O₃S
Molecular Weight:	274.34
Synonyms:	Aceticacid, [(R)-(diphenylmethyl)sulfinyl]- (9CI);(R)-(-)-Modafinic acid;Armodafinic acid;
Density:	1.327 g/cm³
Melting Point:	118-120 °C
Boiling Point:	539.2 °C at 760 mmHg
Flash Point:	279.9 °C
Appearance:	off-white solid
PSA:	73.58000
LogP:	3.47500

Synthetic route

: 63547-22-8
(benzhydrylthio)acetic acid

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
With NADP; sodium hydroxide In isopropyl alcohol at 35℃; pH=8.54; Catalytic behavior; Concentration; Solvent; Reagent/catalyst; Temperature; pH-value; Alkaline conditions; enantioselective reaction;	100%
Multi-step reaction with 4 steps 1.1: 99 percent / H2SO4 / Heating 2.1: H2SO4; 2-propanol; aq. H2O2 / methanol / 20 °C 3.1: 62.1 g / NaOH; H2O / ethanol / 1 h / 20 °C 4.1: (R)-(+)-α-methylbenzylamine / H2O / Heating 4.2: aq. HCl / pH 2 View Scheme

: 827603-84-9
2-((R)-Diphenyl-methanesulfinyl)-1-((R)-4-phenyl-2-thioxo-thiazolidin-3-yl)-ethanone

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; water at 0 - 20℃;	96%

: Λ-[Ru(2,2-bipyridine)2((diphenylmethanesulfinyl)acetic acid-H)](PF6)

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
With trifluoroacetic acid In acetonitrile at 60℃; for 3h; Inert atmosphere; enantioselective reaction;	84%

: 63547-24-0
modafinil acid

A: 112111-45-2
(R)-Modafinil acid

B: 112111-44-1
(+)-(S)-(diphenylmethanesulfinyl)acetic acid

Conditions

Conditions	Yield
Stage #1: modafinil acid With (S)-1-phenyl-ethylamine In water Heating; Stage #2: With hydrogenchloride pH=2;	A 12.6 g B n/a
Stage #1: modafinil acid With (R)-1-phenyl-ethyl-amine In water Heating; Stage #2: With hydrogenchloride pH=2;	A n/a B 17.0 g

: 63547-24-0
modafinil acid

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 44.5 percent / 4-(dimethylamino)pyridine; 1,3-dicyclohexylcarbodiimide / CH2Cl2 2: 96 percent / lithium hydroxide / tetrahydrofuran; H2O / 0 - 20 °C View Scheme

: 91-01-0
1,1-Diphenylmethanol

BF3(C2H5)2O: BF3(C2H5)2O

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 99 percent / trifluoroacetic acid / 3 h / 20 °C 2.1: 99 percent / H2SO4 / Heating 3.1: H2SO4; 2-propanol; aq. H2O2 / methanol / 20 °C 4.1: 62.1 g / NaOH; H2O / ethanol / 1 h / 20 °C 5.1: (R)-(+)-α-methylbenzylamine / H2O / Heating 5.2: aq. HCl / pH 2 View Scheme

: 63547-23-9
(diphenylmethyl)(ethyl acetate)sulfide

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: H2SO4; 2-propanol; aq. H2O2 / methanol / 20 °C 2.1: 62.1 g / NaOH; H2O / ethanol / 1 h / 20 °C 3.1: (R)-(+)-α-methylbenzylamine / H2O / Heating 3.2: aq. HCl / pH 2 View Scheme

: 118286-19-4
(diphenylmethyl)(ethyl acetate)sulfoxide

: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 62.1 g / NaOH; H2O / ethanol / 1 h / 20 °C 2.1: (R)-(+)-α-methylbenzylamine / H2O / Heating 2.2: aq. HCl / pH 2 View Scheme

: 2627-86-3
(-)-α-methylbenzylamine

: 63547-24-0
modafinil acid

A: 949092-13-1
(S)-modafinic acid*(S)-α-methylbenzylamine

B: 112111-45-2
(R)-Modafinil acid

Conditions

Conditions	Yield
In isopropyl alcohol at 20℃; Product distribution / selectivity; Heating / reflux;
In ethyl acetate at 20℃; Product distribution / selectivity; Heating / reflux;
In N,N-dimethyl-formamide; acetone at 20℃; Product distribution / selectivity; Heating / reflux;

...Expand

: 63547-22-8
(benzhydrylthio)acetic acid

A: 112111-45-2
(R)-Modafinil acid

B: 112111-44-1
(+)-(S)-(diphenylmethanesulfinyl)acetic acid

Conditions

Conditions	Yield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate In tetrachloromethane at 20℃; for 48h; Title compound not separated from byproducts.;
Stage #1: (benzhydrylthio)acetic acid With 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 0 - 5℃; for 0.5h; Stage #2: With (1S)-(+)-(10-camphorsulfonyl)-oxaziridine In toluene at 25 - 30℃;

Raw Materials

91-01-0

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Specification

The (R)-(-)-Modafinil acid, with the CAS registry number of 112111-45-2, is also known as (R)-Modafinil carboxylate. It belongs to the product categories of Aromatics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₅H₁₄O₃S and molecular weight is 274.339. What's more, its systematic name is [(R)-(Diphenylmethyl)sulfinyl]acetic acid. Besides, it can be used for treatment of human or animal oligospermia and ovum-deficient disease.

Physical properties about (R)-(-)-Modafinil acid are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 62.58 Å²; (11)Index of Refraction: 1.648; (12)Molar Refractivity: 75.26 cm³; (13)Molar Volume: 206.7 cm³; (14)Surface Tension: 66 dyne/cm; (15)Density: 1.327 g/cm³; (16)Flash Point: 279.9 °C; (17)Enthalpy of Vaporization: 85.93 kJ/mol; (18)Boiling Point: 539.2 °C at 760 mmHg; (19)Vapour Pressure: 1.86E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(C(c1ccccc1)c2ccccc2)CC(=O)O
(2) InChI: InChI=1/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/t19-/m1/s1
(3) InChIKey: QARQPIWTMBRJFX-LJQANCHMBC