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[ CAS No. 475207-59-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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Chemical Structure| 475207-59-1
Chemical Structure| 475207-59-1
Structure of 475207-59-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 475207-59-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 475207-59-1 ]

SDS Specification
Alternatived Products of [ 475207-59-1 ]

Product Details of [ 475207-59-1 ]

CAS No. :475207-59-1 MDL No. :MFCD08235032
Formula : C28H24ClF3N4O6S Boiling Point : -
Linear Structure Formula :- InChI Key :IVDHYUQIDRJSTI-UHFFFAOYSA-N
M.W : 637.03 Pubchem ID :406563
Synonyms :
Bay 43-9006 Tosylate;Sorafenib (tosylate);BAY 54-9085;BAY 43-9006 mono-p-tosylate
Chemical Name :4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide 4-methylbenzenesulfonate

Calculated chemistry of [ 475207-59-1 ]

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.11
Num. rotatable bonds : 10
Num. H-bond acceptors : 10.0
Num. H-bond donors : 4.0
Molar Refractivity : 153.75
TPSA : 155.1 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.84
Log Po/w (XLOGP3) : 5.1
Log Po/w (WLOGP) : 8.64
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.78
Consensus Log Po/w : 4.98

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -6.76
Solubility : 0.000112 mg/ml ; 0.000000176 mol/l
Class : Poorly soluble
Log S (Ali) : -8.1
Solubility : 0.00000505 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.6
Solubility : 0.00000159 mg/ml ; 0.0000000025 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.73

Safety of [ 475207-59-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P260-P263-P264-P270-P273-P280-P308+P313-P391-P405-P501 UN#:3077
Hazard Statements:H360-H362-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 475207-59-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 475207-59-1 ]

[ 475207-59-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 104-15-4 ]
  • [ 284461-73-0 ]
  • 4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)N2methylpyridine-2-carboxamide 4-methylbenzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.5% In methanol; at 40 - 65℃; Sorafenib base (125 g, 0.269 mole) and methanol (1875 ml) were charged into a 3.0L four necked round bottom flask. The reaction mass was heated to 55-60C. Solution of p- toluene sulfonic acid in methanol [56.2g p-toluene sulfonic acid (0.296 mole) in 90 ml of cold methanol (~0-5C)] was added to the above solution at 55-60C in 15-20 minutes. The reaction mass was heated to 60-65C and maintained for 2h. The reaction mass was cooled to 40-45C and maintained for 45-60 minutes. The solid was filtered and washed with methanol. Solid (methanol solvate) was dried in fluid bed dryer at 25-35C for 60 minutes and then dried at 85-90C for l2h to get Sorafenib tosylate form III. (Yield: 144.7g, theoretical 84.5%) (0044) Methyl-p-toluene sulfonate: Below detection limit. (0045) HPLC purity: 99.98%
78.2% In acetonitrile; at 26℃; for 2h; Example 12: Preparation of Sorafenib p-Toluene Sulphonic Acid Co-CrystalA saturated solution of p-toluene sulphonic acid was prepared by dissolving 10 g p-toluene sulphonic acid in 50 ml acetonitrile. 3.0 g Sorafenib free base was added to the solution and the resulting reaction mixture was stirred for 2 hrs at 26C. The obtained solid was filtered off and dried under vacuum at 7OºC for 6 hrs. Yield = 3.3 g (78.2 %).DSC shows a sharp endothermic peak at 179ºC and a minor endothermic peak at 207ºC(cf. Figure 12a).Melting range = 178 - 187C.IR = 3080, 1719, 1682, 1633, 1598 cm -1 (cf. Figure 12b).HPLC: p-TSA = 0.72 %; Sorafenib = 99.28 %. Residual solvent: Acetonitrile 869 ppm.Water content = 0.57 %.The XRD pattern is shown in Figure 12c.
Reference： [1]Patent: WO2019/155486,2019,A1 .Location in patent: Page/Page column 4
[2]Patent: WO2010/142678,2010,A2 .Location in patent: Page/Page column 28-29
  • 2
  • [ 104-15-4 ]
  • [ 284461-73-0 ]
  • 4-[4-([4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide semi-4-methylbenzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In propan-1-ol; water; at 20℃; for 4h; A suspension of SRFB free base (1 g, 2.15 mmol) in 1-propanol (13 mL) was heated to 50 C in a 100 mL flask equipped with mechanical stirring. Cool the resulting slightly turbid mixture to RT and then within 30 minutes, A solution of pTsOH.H2O (286 mg, 1.50 mmol, 0.7 eq.) in water (1.3 mL) was added portionwise. The resulting suspension was inoculated with hemi-toluenesulfonic acid SRFB and allowed to crystallize at RT for 4 h and crystallize at 0-5 C for 2 h. The solid was filtered using a No. 3 fritted funnel, which was washed with cold 1-propanol/water 1.8: 0.2 (2×2 mL) and dried at RT for 15 h under high vacuum. Pure <strong>[284461-73-0]sorafenib</strong> monosuccinate monohydrate (1.09 g, 92%) was obtained as a pale yellow solid.
Reference： [1]Patent: CN107840823,2018,A .Location in patent: Paragraph 0241-0243; 0312-0314; 0315-0322
[2]Patent: WO2017/101548,2017,A1 .Location in patent: Page/Page column 9

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[ 475207-59-1 ]

Chemical Structure| 284461-73-0

A316727[ 284461-73-0 ]

4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide

Reason: Free-salt