Biotin alkyne - ≥95% , CAS No.773888-45-2

CAS: 773888-45-2 Cat. No.: A590151 Summenformel: C₁₃H₁₉N₃O₂S Molekulargewicht: 281.38

GRADE & PURITY ≥95%

Synonyms

5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(prop-2-yn-1-yl)pentanamide

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Übersicht

Biotin alkyne is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Biotin alkyne is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Synonyme

5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-(prop-2-yn-1-yl)pentanamide

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C#CCNC(=O)CCCCC1C2C(CS1)NC(=O)N2

IUPAC Name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-prop-2-ynylpentanamide

InChIKey

JJXUHRONZVELPY-NHCYSSNCSA-N

INCHI

1S/C13H19N3O2S/c1-2-7-14-11(17)6-4-3-5-10-12-9(8-19-10)15-13(18)16-12/h1,9-10,12H,3-8H2,(H,14,17)(H2,15,16,18)/t9-,10-,12-/m0/s1

Isomere SMILES

C#CCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2

Molekulargewicht

281.38

Reaxy-Rn

10568341

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10568341&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Biotin and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Thienoimidazolidines N-acyl amines Imidazolidinones Thiophenes Thiolanes Ureas Secondary carboxylic acid amides Dialkylthioethers Azacyclic compounds Acetylides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Thienoimidazolidine - Fatty amide - Imidazolidinone - N-acyl-amine - Fatty acyl - Imidazolidine - Thiophene - Thiolane - Carboxamide group - Urea - Secondary carboxylic acid amide - Acetylide - Azacycle - Carboxylic acid derivative - Dialkylthioether - Thioether - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Molekulargewicht: 281.380 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 281.12 Da
• Monoisotopic Mass: 281.12 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 404.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1