Posaconazole-d4 - ≥97% , CAS No.1133712-26-1

CAS: 1133712-26-1 Cat. No.: P335391 Summenformel: C₃₇HD₄F₂N₈O₄ Molekulargewicht: 704.8 EG-Nummer: 977-679-3

QUALITÄT & REINHEIT ≥97%

Synonyms

Noxafil-d4|2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol-d4

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Spezifikationen

Synonyme

Noxafil-d4 | 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol-d4

Spezifikationen & Reinheit

≥97%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504770036

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770036

Kanonisches Lächeln

CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

IUPAC Name

2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[2,3,5,6-tetradeuterio-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]-1,2,4-triazol-3-one

InChIKey

RAGOYPUPXAKGKH-YWOVKAAPSA-N

INCHI

1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1/i5D,6D,7D,8D

Isomere SMILES

[2H]C1=C(C(=C(C(=C1N2CCN(CC2)C3=CC=C(C=C3)OC[C@H]4C[C@](OC4)(CN5C=NC=N5)C6=C(C=C(C=C6)F)F)[2H])[2H])N7C=NN(C7=O)[C@@H](CC)[C@H](C)O)[2H]

Molekulargewicht

704.8

Reaxy-Rn

13602110

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13602110&ln=

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 Secondary alcohols Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Phenyltriazole - Phenyl-1,2,4-triazole - Aminophenyl ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Alkyl aryl ether - Fluorobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl fluoride - Triazole - 1,2,4-triazole - Oxolane - Heteroaromatic compound - Azole - Tertiary amine - Secondary alcohol - Azacycle - Ether - Dialkyl ether - Oxacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organooxygen compound - 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

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 170-172° C
• Molekulargewicht: 704.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 704.355 Da
• Monoisotopic Mass: 704.355 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 4
• 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