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149809-43-8

149809-43-8 Structure

149809-43-8 Structure
IdentificationMore
[Name]

(5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester
[CAS]

149809-43-8
[Synonyms]

(5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester
[EINECS(EC#)]

1308068-626-2
[Molecular Formula]

C21H21F2N3O4S
[MDL Number]

MFCD13195567
[Molecular Weight]

449.47
[MOL File]

149809-43-8.mol
Chemical PropertiesBack Directory
[Melting point ]

100-102°C
[Boiling point ]

608.1±65.0 °C(Predicted)
[density ]

1.40
[storage temp. ]

-20°C Freezer, Under Inert Atmosphere
[solubility ]

slightly sol. in Chloroform
[form ]

powder to crystal
[pka]

2.75±0.10(Predicted)
[color ]

White to Orange to Green
[InChI]

InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
[InChIKey]

DFWVLCJRFGIRAK-HRAATJIYSA-N
[SMILES]

C1[C@](CN2N=CN=C2)(C2C(F)=CC(F)=CC=2)OC[C@H]1COS(=O)(=O)C1C=CC(C)=CC=1
[CAS DataBase Reference]

149809-43-8(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Skull and Crossbones (GHS06)Health Hazard (GHS08)
GHS06,GHS08
[Signal word ]

Danger
[Hazard statements ]

H301-H311-H331-H341
[Precautionary statements ]

P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501
[HS Code ]

2934.99.4400
Hazard InformationBack Directory
[Description]

(5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester is a pharmaceutical intermediate ingredient for Posaconazole is one of the newest triazole antifungal agents approved by the FDA for the prevention of invasive Aspergillus and Candida infections in immunocompromised patients. Such patients include haematopoietic stem cell transplant patients with graft-versus-host disease and patients with haematological malignancies undergoing chemotherapy.
[Chemical Properties]

White Crystalline Solid
[Uses]

Posaconazole intermediate. Antifungal agent
Spectrum DetailBack Directory
[Spectrum Detail]

(5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester(149809-43-8)1HNMR
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