5-[(3S)-二硫杂环戊烷-3-基]戊酸

Description

5-[(3S)-Dithiolan-3-yl]pentanoic acid · CAS 1077-27-6 · C8H14O2S2. UNII J2Y905FQ57. Boiling Point: 162.5; Melting Point: 60.5; Solubility: 2.24e-01 g/L.

Identification

CAS Registry Number	1077-27-6
PubChem CID	445125
Molecular formula	C8H14O2S2
IUPAC name	5-[(3S)-dithiolan-3-yl]pentanoic acid
UNII (FDA)	J2Y905FQ57

Computed Descriptors

Molecular Weight	206.3
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	206.04352203
Monoisotopic Mass	206.04352203
Topological Polar Surface Area	87.9
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	162.5
Melting Point	60.5
Solubility	2.24e-01 g/L
LogP	2.1

Physical description & handling notes

• Solid
• Insoluble

GHS Hazard Classification

Reported hazard statements	H302 (100%)

Documented Uses

• For nutritional supplementation, also for treating dietary shortage or imbalance.
• Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of OP exposure.
• 3-Phosphoglycerate dehydrogenase deficiency
• Dihydropyrimidine Dehydrogenase Deficiency (DHPD)
• Dimethylglycine Dehydrogenase Deficiency
• Glycine, serine and threonine metabolism

Synonyms

1077-27-6; (S)-lipoic acid; 5-[(3S)-dithiolan-3-yl]pentanoic acid; (S)-Thioctic Acid; (-)-Thioctic Acid; (S)-(-)-lipoic acid; Thioctic acid l-form; L-6-thioctic acid; 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid; L-6,8-thioctic acid; S-Lipoate; Thioctic acid, (-)-; L-1,2-dithiolane 3-valeric acid; s-(-)-alpha-lipoic acid; UNII-J2Y905FQ57; (S)-1,2-Dithiolane-3-pentanoic acid

Frequently Asked Questions

What are the CAS number and molecular formula of 5-[(3S)-Dithiolan-3-yl]pentanoic acid?

CAS 1077-27-6; molecular formula C8H14O2S2; molecular weight — g/mol.

What other names is 5-[(3S)-Dithiolan-3-yl]pentanoic acid known by?

1077-27-6, (S)-lipoic acid, 5-[(3S)-dithiolan-3-yl]pentanoic acid, (S)-Thioctic Acid, (-)-Thioctic Acid, (S)-(-)-lipoic acid.

Is 5-[(3S)-Dithiolan-3-yl]pentanoic acid classified as hazardous?

Hazard statements reported: H302.

What are the key physical properties of 5-[(3S)-Dithiolan-3-yl]pentanoic acid?

Boiling Point: 162.5; Melting Point: 60.5; Solubility: 2.24e-01 g/L; LogP: 2.1.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.