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842133-18-0

Basic Information
CAS No.: 842133-18-0
Name: D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-
Molecular Structure:
Molecular Structure of 842133-18-0 (D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)-)
Formula: C24H25FO5S
Molecular Weight: 444.52
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
Melting Point:
Boiling Point: 642.9±55.0 °C at 760 mmHg
Flash Point: 342.6±31.5 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 118.39000
LogP: 2.96830
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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

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