Lipoic acid
- Iupac Name：5-[(3S)-dithiolan-3-yl]pentanoic acid
- CAS No.: 62-46-4
- Molecular Weight：206.32600
- Modify Date.: 2022-11-09 11:13
- Introduction: It is a kind of B vitamins and can be used for the treatment of acute and chronic hepatitis, cirrhosis, hepatic coma, fatty liver, diabetes, etc.It can be used as a kind of antioxidants
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1. Names and Identifiers
- 1.1 Name
- Lipoic acid
- 1.2 Synonyms
(R)-LIPOIC ACID 1,2-Dithiolane-3-pentanoic acid 1,2-dithiolane-3-valeric acid 5-(1,2-dithiolan-3-yl)pentanoic acid 5-(1,2-dithiolan-3-yl)valeric acid 5-(dithiolan-3-yl)pentanoic acid 5-(dithiolan-3-yl)valeric acid 5-[(3R)-1,2-dithiolan-3-yl]pentanoate 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid 5-[(3S)-1,2-dithiolan-3-yl]pentanoate 5-[3-(1,2-dithiolanyl)]pentanoic acid 6,8-Thioctic acid 6,8-Thiocticacid 6,8-Thiotic acid 6,8-Thioticacid acetate replacing factor a-lipoic acid Alpha Acid Lipoic Alpha Lipoic Acid alpha-Lipoic acid d-[3-(1,2-dithiacyclopentyl)]pentanoic acid protogen A pyruvate oxidation factor R-LIPOIC ACID POTASSIUM COMPOUND Thiocitic Acid Thioctic α-Lipoic Acid α-Thioctic Acid
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- 1.3 CAS No.
- 62-46-4
- 1.4 CID
- 864
- 1.5 EINECS(EC#)
- 200-534-6
- 1.6 Molecular Formula
- C8H14O2S2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
- 1.8 InChIkey
- AGBQKNBQESQNJD-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1CSSC1CCCCC(=O)O
- 1.10 Isomers Smiles
- C1CSSC1CCCCC(=O)O
2. Properties
- 2.1 Density
- 1.218 g/cm3
- 2.1 Melting point
- 48-52°C(lit.)
- 2.1 Boiling point
- 160-165ºC
- 2.1 Refractive index
- -114 ° (C=1, EtOH)
- 2.1 Flash Point
- >230°F
- 2.1 Precise Quality
- 206.04400
- 2.1 PSA
- 87.90000
- 2.1 logP
- 2.78510
- 2.1 Appearance
- light yellow powder
- 2.2 Chemical Properties
- Thioctic acid, 6,8-dithiooctanoic acid
- 2.3 Color/Form
- Yellow cryst.
- 2.4 Decomposition
- When heated to decomposition, material mits toxic fumes of /sulfur oxides/.
- 2.5 pKa
- pKa = 5.10
- 2.6 Water Solubility
- Soluble in methanol, ethanol, diethyl ether and chloroform
- 2.7 Stability
- Stable. Incompatible with strong oxidizing agents.
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.
- 3.2 Usage
- It is a kind of B vitamins and can be used for the treatment of acute and chronic hepatitis, cirrhosis, hepatic coma, fatty liver, diabetes, etc.It can be used as a kind of antioxidants
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R22
- 4.1 Safety Statements
- S24/25
- 4.1 WGK Germany
- 3
- 4.1 Toxicity
- IPR-MUS LD50 235 mg kg-1
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
62-46-4Total: 2 Synthesis Route
8. Computational chemical data
- Molecular Weight: 206.32600g/mol
- Molecular Formula: C8H14O2S2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.7
- Exact Mass: 206.04352203
- Monoisotopic Mass: 206.04352203
- Complexity: 150
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 87.9
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
9. Question & Answer
-
Lipoic acid, also known as lipoic acid, is a substance similar to vitamins that can eliminate and accelerate aging and pathogenic free radicals. It exists in the enzymes of mitochondria and enters cel..
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α-Lipoic acid is a unique antioxidant substance that is also known as an antioxidant product. It has multiple benefits and uses in clinical medicine, making it a common choice for assisting in the tr..
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Introduction Lipoic acid, an organic compound with the molecular formula C8H14O2S2, acts as a coenzyme in the body's metabolic processes[1]. It not only participates in acyl transfer but also has anti..
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Sure. In fact both alpha lipoic acid and astaxanthin are often marketed as dietary supplements.
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