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[ CAS No. 1744-22-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1744-22-5
Chemical Structure| 1744-22-5
Structure of 1744-22-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1744-22-5 ]

CAS No. :1744-22-5 MDL No. :MFCD00210213
Formula : C8H5F3N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :FTALBRSUTCGOEG-UHFFFAOYSA-N
M.W : 234.20 Pubchem ID :5070
Synonyms :
PK 26124;RP-54274;Riluzole, Rilutek, PK 26124, PK26124, PK-26124, RP 54274, RP54274

Calculated chemistry of [ 1744-22-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.71
TPSA : 76.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.031 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (Ali) : -4.9
Solubility : 0.00294 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.133 mg/ml ; 0.000569 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 1744-22-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H300 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1744-22-5 ]

* 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.

  • Upstream synthesis route of [ 1744-22-5 ]
  • Downstream synthetic route of [ 1744-22-5 ]

[ 1744-22-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1744-22-5 ]
  • [ 133840-96-7 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 19, p. 2769 - 2780
[2] Patent: US2004/224997, 2004, A1, . Location in patent: Page 30; 31
[3] Medicinal Chemistry Research, 2018, vol. 27, # 5, p. 1374 - 1383
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Reason: Stable Isotope