L-Biotin - Moligand™,≥98% , CAS No.21788-37-4

CAS: 21788-37-4 Cat. No.: A1055759 Molecular Weight: 244.31

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid | (3aR,4R,6aS)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid | AC1NST2B

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-[(3aR, 4R, 6aS)-2-oxo-1, 3, 3a, 4, 6, 6a-hexahydrothieno[3, 4-d]imidazol-4-yl]pentanoic acid | (3aR, 4R, 6aS)-Hexahydro-2-oxo-1H-thieno[3, 4-d]imidazole-4-pentanoic acid | AC1NST2B

Specifications & Purity

Moligand™, ≥98%

Storage

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
• InChIKey: YBJHBAHKTGYVGT-ZXFLCMHBSA-N
• INCHI: 1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1
• Isomeric SMILES: C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
• Alternate CAS: 21788-37-4；58-85-5
• Molecular Weight: 244.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Medium-chain fatty acids Thienoimidazolidines Heterocyclic fatty acids Thia fatty acids Imidazolidinones Thiophenes Thiolanes Ureas Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Biotin_derivative - Biotin - Thienoimidazolidine - Medium-chain fatty acid - Heterocyclic fatty acid - Thia fatty acid - Fatty acid - Fatty acyl - Imidazolidinone - Imidazolidine - Thiophene - Thiolane - Urea - Azacycle - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 244.310 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 244.088 Da
• Monoisotopic Mass: 244.088 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 298.000
• 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