DL-α-Lipoic Acid-NHS - ≥96% , CAS No.40846-94-4

CAS: 40846-94-4 Cat. No.: A339873 Molecular Weight: 303.4

GRADE & PURITY ≥96%

Synonyms

1-{[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}pyrrolidine-2,5-dione | Thioctic acid N-hydroxysuccinimide ester | AS-72152 | DL-alpha-Lipoic acid NHS | ALPHA-LIPOICACID-NHS | SCHEMBL2633200 | A1-03868 | (2,5-dioxopyrrolidin-1-yl) 5-(dithiolan-3-yl)pentanoate | B

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-{[5-(1, 2-dithiolan-3-yl)pentanoyl]oxy}pyrrolidine-2, 5-dione | Thioctic acid N-hydroxysuccinimide ester | AS-72152 | DL-alpha-Lipoic acid NHS | ALPHA-LIPOICACID-NHS | SCHEMBL2633200 | A1-03868 | (2, 5-dioxopyrrolidin-1-yl) 5-(dithiolan-3-yl)pentanoate | B

Specifications & Purity

≥96%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488201566
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201566
• Canonical Smiles: C1CSSC1CCCCC(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-(dithiolan-3-yl)pentanoate
• InChIKey: WBCUIGFYTHUQHZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO4S2/c14-10-5-6-11(15)13(10)17-12(16)4-2-1-3-9-7-8-18-19-9/h9H,1-8H2
• Isomeric SMILES: C1CSSC1CCCCC(=O)ON2C(=O)CCC2=O
• Molecular Weight: 303.4
• Reaxy-Rn: 9413052
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9413052&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithiolanes
      • Subclass Lipoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dithiolanes
• Subclass: Lipoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lipoic acids and derivatives
• Alternative Parents: Pyrrolidine-2-ones Dicarboximides 1,2-dithiolanes Organic disulfides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Lipoic_acid_derivative - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - 1,2-dithiolane - Organic disulfide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as lipoic acids and derivatives. These are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light，Moisture and Heat sensitive
• Melt Point(°C): 91.0 to 95.0 °C
• Molecular Weight: 303.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 303.06 Da
• Monoisotopic Mass: 303.06 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1