Posaconazole intermediate 6 - ≥98% , CAS No.160709-02-4

CAS: 160709-02-4 Cat. No.: R587487 Summenformel: C₁₄H₁₅F₂N₃O₂ Molekulargewicht: 295.28 EG-Nummer: ‘824-583-3 PubChem CID: 10924391

GRADE & PURITY ≥98%

Synonyms

DTXSID301107737 | D-threo-Pentitol,2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxyMethyl)-1-(1H-1,2,4-triazol-1-yl)- | AC-28320 | 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxymethyl)-1-(1H-1,2, | AS-75016 | F6PWB58JT6 | SCH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

DTXSID301107737 | D-threo-Pentitol,2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxyMethyl)-1-(1H-1,2,4-triazol-1-yl)- | AC-28320 | 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-(hydroxymethyl)-1-(1H-1,2, | AS-75016 | F6PWB58JT6 | SCH

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

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

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504765741
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765741
• Kanonisches Lächeln: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)CO
• IUPAC Name: [(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methanol
• InChIKey: YGEFLWFVJLRJDL-YGRLFVJLSA-N
• INCHI: 1S/C14H15F2N3O2/c15-11-1-2-12(13(16)3-11)14(4-10(5-20)6-21-14)7-19-9-17-8-18-19/h1-3,8-10,20H,4-7H2/t10-,14+/m1/s1
• Isomere SMILES: C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)CO
• PubChem CID: 10924391
• Molekulargewicht: 295.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Triazoles Oxolanes Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Oxolane - 1,2,4-triazole - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Primary alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene 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

• Molekulargewicht: 295.280 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 295.113 Da
• Monoisotopic Mass: 295.113 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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