6,8-disulfanyloctanoic acid

• ChemBase ID: 127035
• Molecular Formular: C8H16O2S2
• Molecular Mass: 208.34144
• Monoisotopic Mass: 208.05917175
• SMILES: C(CCC(=O)O)CC(CCS)S
• Canonical SMILES: SCCC(CCCCC(=O)O)S
• InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
• InChIKey: IZFHEQBZOYJLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-disulfanyloctanoic acid
• IUPAC Traditional name: dihydrolipoic acid
• Synonyms: reduced lipoic acid; Dihydrolipoic acid; DHLA; Lipoic acid, reduced; (±)-6,8-二巯基辛酸; (±)-二氢硫辛酸; DL-6,8-硫辛酸，还原态; 还原硫辛酸

Database IDs

• CAS Number: 462-20-4
• MDL Number: MFCD00166974
• PubChem SID: 162221358; 24900515
• PubChem CID: 421
• CHEBI ID: 18047
• CHEMBL: 225952
• Chemspider ID: 408
• KEGG ID: C02147
• MeSH Name: Dihydrolipoic+acid
• Wikipedia Title: Dihydrolipoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9104905
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5143276
• LogD (pH = 7.4): -0.2517312
• Log P: 2.2028031
• Molar Refractivity: 55.9366 cm^3
• Polarizability: 22.09833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• RTECS: RH0525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%
• Grade: analytical standard

DETAILS

Sigma Aldrich - T8260

包装
密封安瓿瓶装。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T8260.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.