(+)-Biotin-PFP-ester - ≥98% , CAS No.120550-35-8

CAS: 120550-35-8 Cat. No.: B339204 Peso molecular: 410.36

GRADE & PURITY ≥98%

Synonyms

2,3,4,5,6-pentafluorophenyl 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate | B3173 | MFCD09952636 | Biotin-PFP | DTXSID80455998 | Biotin-OPFP | SCHEMBL140972 | HY-119343 | 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-o

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

2, 3, 4, 5, 6-pentafluorophenyl 5-[(3aS, 4S, 6aR)-2-oxo-hexahydro-1H-thieno[3, 4-d]imidazol-4-yl]pentanoate | B3173 | MFCD09952636 | Biotin-PFP | DTXSID80455998 | Biotin-OPFP | SCHEMBL140972 | HY-119343 | 1H-Thieno[3, 4-d]imidazole-4-pentanoic acid, hexahydro-2-o

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C2C(C(S1)CCCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)NC(=O)N2
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• InChIKey: DKTMDBQDSYQUEV-LEJLMFORSA-N
• INCHI: 1S/C16H15F5N2O3S/c17-9-10(18)12(20)15(13(21)11(9)19)26-8(24)4-2-1-3-7-14-6(5-27-7)22-16(25)23-14/h6-7,14H,1-5H2,(H2,22,23,25)/t6-,7-,14-/m0/s1
• Isómeros SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)NC(=O)N2
• Peso molecular: 410.36
• Reaxy-Rn: 15479957
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15479957&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Biotin and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Biotin and derivatives
• Alternative Parents: Phenol esters Thienoimidazolidines Phenoxy compounds Fatty acid esters Fluorobenzenes Aryl fluorides Imidazolidinones Thiophenes Thiolanes Ureas Carboxylic acid esters Azacyclic compounds Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Organofluorides Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biotin - Biotin_derivative - Phenol ester - Phenoxy compound - Thienoimidazolidine - Halobenzene - Fluorobenzene - Fatty acid ester - Benzenoid - Imidazolidinone - Aryl halide - Aryl fluoride - Fatty acyl - Monocyclic benzene moiety - Imidazolidine - Thiophene - Thiolane - Carboxylic acid ester - Urea - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light, moisture and heat sensitive
• Índice de refracción: n20D1.51 (Predicted)
• Rotación específica [α]: 42°
• Punto de ebullición (°C): ~555.3° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 195° C
• Peso molecular: 410.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 410.072 Da
• Monoisotopic Mass: 410.072 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 558.000
• 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