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[ CAS No. 93224-07-8 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 93224-07-8
Chemical Structure| 93224-07-8
Structure of 93224-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93224-07-8 ]

CAS No. :93224-07-8 MDL No. :MFCD24386894
Formula : C5H6Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SRWNFVXTQYUWLE-UHFFFAOYSA-N
M.W : 253.92 Pubchem ID :73554840
Synonyms :

Calculated chemistry of [ 93224-07-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.91
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.297 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 3.29 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.316 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.56

Safety of [ 93224-07-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93224-07-8 ]

* 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 [ 93224-07-8 ]

[ 93224-07-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 107-19-7 ]
  • [ 93224-07-8 ]
  • [ 126230-78-2 ]
  • 2
  • [ 93224-07-8 ]
  • [ 50965-91-8 ]
  • [ 126230-83-9 ]
  • 3
  • [ 93224-07-8 ]
  • [ 126230-94-2 ]
  • 4
  • [ 944904-38-5 ]
  • [ 93224-07-8 ]
  • 7-fluoro-3-iodo-1-(pyrimidin-5-ylmethyl)-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.27% With caesium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 3.0h; 7-Fluoro-3-iodo-1H-indazole (500 mg, 1.91 mmol) was dissolved mN,N-dimethylformamide (30 mL), then <strong>[93224-07-8]5-(bromomethyl)pyrimidine hydrobromide</strong> (490 mg, 1.93mmol) and cesium carbonate (1.55 g, 4.76 mmol) were added. The mixture was stirred for 3hours at room temperature. The reaction mixture was extracted with ethyl acetate (90 mL x 3). The combined organic layers were washed with water (40 mL) and saturated brine (40 mL),dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated in vacuo to giveyellow oil (610 mg, 90.27%).MS (ESI, pos.ion) m/z: 355.4 (M+ 1).
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