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

CAS: 120550-35-8 Cat. No.: B339204 Molecular Weight: 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

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

Specifications & Purity

≥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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • 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: 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
• 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

• Sensitivity: Light, moisture and heat sensitive
• Refractive Index: n20D1.51 (Predicted)
• Specific Rotation[α]: 42°
• Boil Point(°C): ~555.3° C at 760 mmHg (Predicted)
• Melt Point(°C): 195° C
• Molecular Weight: 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