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| CAS No.: | 842133-18-0 |
|---|---|
| Name: | Canagliflozin |
| Molecular Structure: | |
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| Formula: | C24H25FO5S |
| Molecular Weight: | 444.524 |
| Synonyms: | (1S)-1,5-Anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol; |
| EINECS: | 695-192-1 |
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 642.9±55.0 °C at 760 mmHg |
| Flash Point: | 342.6±31.5 °C |
| PSA: | 118.39000 |
| LogP: | 2.96830 |
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- 866607-35-4
(3R,4R,5S)-2-(acetoxymethyl)-6-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In tetrahydrofuran; methanol at 20 - 25℃; for 1.16667h; | 98% |
| With di(n-butyl)tin oxide In methanol for 24h; Reflux; Inert atmosphere; | 95% |
| With methanol; sodium methylate In tetrahydrofuran at 0 - 10℃; for 3h; Reagent/catalyst; | 94.9% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With sodium methylate In tetrahydrofuran; methanol at 40℃; for 2h; | 96% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With water; lithium hydroxide In methanol at 0 - 5℃; for 16h; | 93.3% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With water; lithium hydroxide In methanol at 0 - 5℃; for 16h; | 92.1% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With water; potassium hydroxide In tetrahydrofuran; methanol at 0 - 5℃; for 16h; Reagent/catalyst; Solvent; | 92.1% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With trimethylsilyl iodide In dichloromethane at 0 - 20℃; for 8h; Inert atmosphere; Schlenk technique; Glovebox; | 92% |
| With palladium 10% on activated carbon In dichloromethane Inert atmosphere; | 90% |
| With trimethylsilyl iodide In dichloromethane at 0 - 30℃; Concentration; Reagent/catalyst; Temperature; Solvent; | 90% |
- 1283129-18-9
(2S,3S,4R,5R,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(pivaloyloxymethyl)tetrahydro-2H-pyran-3,4,5-thiyl tris(2,2-dimethylpropanoate)
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water for 2h; Reflux; Large scale; | 91% |
| With methanol; sodium methylate at 60℃; for 16h; Product distribution / selectivity; | 90% |
| Multi-step reaction with 2 steps 1: methanol / 16 h / 20 - 60 °C 2: water / 1 h / 0 °C View Scheme |
- 1358581-37-9
(2S,3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxylmethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With triethylsilane; boron trifluoride diethyl etherate In dichloromethane at -40 - 0℃; for 3h; | 90% |
| Stage #1: (2S,3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxylmethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol With aluminum (III) chloride In dichloromethane; acetonitrile at -5℃; for 0.5h; Stage #2: With triethylsilane In dichloromethane; acetonitrile at -5 - 10℃; for 2h; | 79% |
| With triethylsilane; acetonitrile boron trifluoride complex In n-heptane at -5 - 5℃; for 5h; | 77.5% |
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| With methanol Temperature; | 85% |
- 1030825-21-8
(3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol
- 842133-18-0
canagliflozin
| Conditions | Yield |
|---|---|
| Stage #1: (3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol With triethylsilane; boron trifluoride diethyl etherate In dichloromethane at -25 - -10℃; for 2h; Stage #2: With sodium hydrogencarbonate In dichloromethane; water at -10℃; Temperature; | 81.36% |
| With triethylsilane; boron trifluoride diethyl etherate In dichloromethane Inert atmosphere; Cooling with acetone-dry ice; Cooling with ice; enantioselective reaction; | 56.7% |
| With triethylsilane; boron trifluoride diethyl etherate In dichloromethane at 0 - 5℃; |
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Specification
The Canagliflozin, with the CAS registry number 842133-18-0, is also known as D-Glucitol, 1,5-anhydro-1-C-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4- methylphenyl)-, (1S)-. This chemical's molecular formula is C24H25FO5S and molecular weight is 444.52. What's more, its systematic name is called (1S)-1,5-Anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol. Canagliflozin is an experimental drug. It is an inhibitor of subtype 2 sodium-glucose transport protein (SGLT2), which is responsible for at least 90 % of the glucose reabsorption in the kidney.
Physical properties about Canagliflozin are: (1)ACD/LogP: 5.34±0.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.34; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 6705.27; (6)ACD/BCF (pH 7.4): 6705.24; (7)ACD/KOC (pH 5.5): 19078.31; (8)ACD/KOC (pH 7.4): 19078.25; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 118.39 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 117.2±0.3 cm3; (15)Molar Volume: 325.9±3.0 cm3; (16)Polarizability: 46.5±0.5×10-24cm3; (17)Surface Tension: 56.1±3.0 dyne/cm; (18)Density: 1.4±0.1 g/cm3; (19)Flash Point: 342.6±31.5 °C; (20)Enthalpy of Vaporization: 99.7±3.0 kJ/mol; (21)Boiling Point: 642.9±55.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
(2) InChI: InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
(3) InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N