Posaconazole inter-8 - ≥95% , CAS No.161532-56-5

CAS: 161532-56-5 Cat. No.: P1227267 Summenformel: C₃₂H₃₂F₂N₈O₃ Molekulargewicht: 614.65 PubChem CID: 53486193

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

IUPAC Name

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one

InChIKey

BODQCIJGJACIKO-HEIROHQZSA-N

INCHI

1S/C32H32F2N8O3/c33-24-1-10-29(30(34)15-24)32(19-41-21-35-20-37-41)16-23(18-45-32)17-44-28-8-6-26(7-9-28)40-13-11-39(12-14-40)25-2-4-27(5-3-25)42-22-36-38-31(42)43/h1-10,15,20-23H,11-14,16-19H2,(H,38,43)/t23-,32+/m1/s1

Isomere SMILES

C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

PubChem CID

53486193

Molekulargewicht

614.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Phenyl-1,2,4-triazoles Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Aryl fluorides Oxolanes Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Aminophenyl ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Triazole - Oxolane - 1,2,4-triazole - Heteroaromatic compound - Azole - Tertiary amine - Azacycle - Oxacycle - Ether - Dialkyl ether - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 614.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 614.257 Da
• Monoisotopic Mass: 614.257 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1020.000
• 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

Häufig gestellte Fragen

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 161532-56-5, the molecular formula is C32H32F2N8O3, and the molecular weight is 614.65 g/mol. InChIKey BODQCIJGJACIKO-HEIROHQZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.