Modafinil Acid

Base Information

• Chemical Name: Modafinil Acid
• CAS No.: 63547-24-0
• Molecular Formula: C15H14O3S
• Molecular Weight: 274.34
• Hs Code.: 2930902000
• European Community (EC) Number: 691-787-5
• UNII: 54N37HN7N4
• DSSTox Substance ID: DTXSID60979768
• Nikkaji Number: J450.828I
• Wikipedia: Modafinil_acid
• Wikidata: Q20707039
• ChEMBL ID: CHEMBL3544654
• Mol file: 63547-24-0.mol

Synonyms:benzyhydrylsulfinylacetic acid;CRL 40467;CRL-40467

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Chemical Property of Modafinil Acid

Chemical Property:

• Melting Point: 118-120 °C
• Boiling Point: 539.2 °C at 760 mmHg
• PKA: 2.83±0.10(Predicted)
• Flash Point: 279.9 °C
• PSA: 73.58000
• Density: 1.327 g/cm³
• LogP: 3.47500
• Storage Temp.: -20°C Freezer
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 274.06636548
• Heavy Atom Count: 19
• Complexity: 299

Purity/Quality:

Safty Information:

• Pictogram(s): Xi,Xn,F
• Hazard Codes: Xi,Xn,F
• Statements: 41-36-20/21/22-11
• Safety Statements: 26-39-36/37-16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O

Technology Process of Modafinil Acid

There total 15 articles about Modafinil Acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

→ modafinil acid (63547-24-0)

Guidance literature:

Reference yield: 99.0%

(benzhydrylthio)acetic acid (63547-22-8) → modafinil acid (63547-24-0)

Guidance literature:

With phthaloyl peroxide; In methanol; at 25 ℃; for 10h; chemoselective reaction; Schlenk technique;

DOI:10.1039/c7ob00021a

Reference yield: 84.0%

[Ru(2,2-bipyridine)2((diphenylmethanesulfinyl)acetic acid-H)](PF6) → modafinil acid (63547-24-0)

Guidance literature:

With trifluoroacetic acid; In acetonitrile; at 60 ℃; for 3h; Inert atmosphere;

DOI:10.1002/ejic.201500617

upstream raw materials:

(benzhydrylthio)acetic acid

(diphenylmethyl)(ethyl acetate)sulfoxide

chloroacetic acid

1,1-Diphenylmethanol

Downstream raw materials:

Modafinil

methyl (S)-2-(benzhydrylsulfinyl)acetate

(S)-modafinic acid*(S)-α-methylbenzylamine

(R)-Modafinil acid

Refernces

• 1、 Gan, Shaoyan,Yin, Junjie,Yao, Yuan,Liu, Yang,Chang, Denghu,Zhu, Dan,Shi, Lei. "Metal- and additive-free oxygen-atom transfer reaction: an efficient and chemoselective oxidation of sulfides to sulfoxides with cyclic diacyl peroxides". supporting information. p. 2647 - 2654. Retrieved 2017/04/03.
• 2、 Li, Zheng-Zheng,Yao, Su-Yang,Wen, A-Hao,Ye, Bao-Hui. "Asymmetric Oxidation Synthesis of Modafinil Acid by Use of a Recyclable Chiral-at-Metal Complex". . p. 4335 - 4342. Retrieved 2015/09/15.