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Lipoic acid(CAS No. 62-46-4)

Lipoic acid C8H14O2S2 (cas 62-46-4) Molecular Structure

62-46-4 Structure

Identification and Related Records

【Name】
Lipoic acid
【CAS Registry number】
62-46-4
【Synonyms】
1,2-Dithiolane-3-pentanoic acid
5-(1,2-Dithiolan-3-yl)valeric acid
【EINECS(EC#)】
200-534-6
【Molecular Formula】
C8H14O2S2 (Products with the same molecular formula)
【Molecular Weight】
206.32
【Inchi】
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
【Canonical SMILES】
C1CSSC1CCCCC(=O)O
【MOL File】
62-46-4.mol

Chemical and Physical Properties

【Density】
1.218 g/cm3
【Melting Point】
48-52?°C(lit.)
【Boiling Point】
362.5 °C at 760 mmHg
【Flash Point】
>230?°F
【Computed Properties】
Molecular Weight:206.32556 [g/mol]
Molecular Formula:C8H14O2S2
XLogP3-AA:1.7
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:206.043521
MonoIsotopic Mass:206.043521
Topological Polar Surface Area:87.9
Heavy Atom Count:12
Formal Charge:0
Complexity:150
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.6
CID Conformer Count:186

Safety and Handling

【Safety】

WGK Germany of Lipoic acid (CAS NO.62-46-4): 3
Since the early 1990s lipoic acid has been consumed as a dietary supplement, typical doses are 100–200 mg/day. A chronic/carcinogenicity study in rats reported that racemic lipoic acid was found to be non-carcinogenic and did not show any evidence of target organ toxicity. The NOAEL is considered to be 60 mg/kg bw/day.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.
- A group of water-soluble vitamins, some of which are COENZYMES.

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