(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol
Grundinformationen
- CAS
866607-35-4- Standard-SMILES
CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O- InChIKey
XYBGJUIUCFENGS-IFUGWHCZSA-N- Summenformel
- C32H33FO9S
- Durchschnittliche Molmasse
- 612,7 g/mol
- Monoisotopische Masse
- 612,18293186
Namen und Bezeichner
- Bevorzugter Name
- (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol
- IUPAC
- [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
- Englischer Name
- D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-, tetraacetate, (1S)- (9CI)
- Summenformel
- C32H33FO9S
- Molmasse
- 612.66
Namen und Synonyme
EC 617-901-5(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol(1S)-2,3,4,6-TETRA-O-ACETYL-1,5-ANHYDRO-1-(3-{[5-(4-FLUOROPHENYL)THIOPHEN-2-YL]METHYL}-4-METHYLPHENYL)-D-GLUCITOLRefChem:393852617-901-5866607-35-4(2R,3R,4R,5S,6S)-2-(acetoxyMethyl)-6-(3-((5-(4-fluorophenyl)thiophen-2-yl)Methyl)-4-Methylphenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetateCanagliflozin TetraacetateSCHEMBL3403203[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetateD-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-, tetraacetate, (1S)- (9CI)(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate
Weitere Namen anzeigen
(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol tetraacetate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5
- Polarare Oberfläche (TPSA)
- 143 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 13
- Schwere Atome
- 43
- Formalladung
- 0
- Komplexität
- 986
Physikochemische Eigenschaften
- Schmelzpunkt
- 160 · 160-170 °C
- Siedepunkt
- 658.3 · 658.3±55.0 °C(Predicted)
- Dichte
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- Dampfdruck
- 0 Pa · 0Pa at 20℃
- storage temp.
- 2 · Storage temp. 2-8°C
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate, Methanol
- Aggregatzustand
- Solid
- Farbe
- White
- LogP
- 5.5 at · 5.5 at 20℃
Sicherheit und Regulatorisches
Gefahrenhinweise
Regulatory InformationStatus: Cease Manufacture Update: 23-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30373
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
Chemie und Industrie
Anwendungen
VerwendenThe title compound is an intermediate in the synthesis of Canagliflozin which is a sodium/glucose cotransporter 2 (SGLT2) inhibitor. Canagliflozin has been shown to dose dependently reduce calculated renal threshold for glucose excretion and increase urinary glucose excretion. Canagliflozin is a candidate for the treatment of type 2 diabetes and obesity.
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上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
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