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

CAS: 160709-02-4 Cat. No.: R587487 Molecular Weight: 295.28 EC Number: ‘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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765741
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765741
• Canonical Smiles: 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
• Isomeric SMILES: C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)CO
• PubChem CID: 10924391
• Molecular Weight: 295.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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