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[ CAS No. 79686-36-5 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 79686-36-5
Chemical Structure| 79686-36-5
Chemical Structure| 79686-36-5
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Quality Control of [ 79686-36-5 ]

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Product Details of [ 79686-36-5 ]

CAS No. :79686-36-5 MDL No. :MFCD31445396
Formula : C7H6BrFO2S Boiling Point : -
Linear Structure Formula :- InChI Key :IANRVXMUYOCEIY-UHFFFAOYSA-N
M.W : 253.09 Pubchem ID :88741779
Synonyms :

Calculated chemistry of [ 79686-36-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.62
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.491 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.6 mg/ml ; 0.00634 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0347 mg/ml ; 0.000137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.18

Safety of [ 79686-36-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3261
Hazard Statements:H302-H335-H290-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 79686-36-5 ]

* 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.

  • Downstream synthetic route of [ 79686-36-5 ]

[ 79686-36-5 ] Synthesis Path-Downstream   1~8

YieldReaction ConditionsOperation in experiment
m-Toluol-sulfonylfluorid, NBS;
  • 2
  • tert-butyl (2-amino-5-hydroxyquinazolin-4-yl)carbamate [ No CAS ]
  • [ 79686-36-5 ]
  • C20H21FN4O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone at 20℃;
  • 3
  • [ 79686-36-5 ]
  • C18H22N8O*C2HF3O2 [ No CAS ]
  • C25H27FN8O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 0.333333h;
  • 4
  • [ 1333155-97-7 ]
  • [ 79686-36-5 ]
  • 3-(((3-(6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9- yl)propyl)amino)methyl)benzene-1-sulfonyl fluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
  • 5
  • [ 79686-36-5 ]
  • 9-(azetidin-3-ylmethyl)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9Hpurin-6-amine [ No CAS ]
  • 3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9Hpurin-9-yl)methyl)azetidin-1- yl)methyl)benzene-1-sulfonylfluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
20% With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
  • 6
  • [ 79686-36-5 ]
  • 8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(pyrrolidin-3-ylmethyl)-9H-purin-6-amine [ No CAS ]
  • 3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)methyl)pyrrolidin-1- yl)methyl)benzene-1-sulfonylfluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
  • 7
  • [ 79686-36-5 ]
  • (S)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(piperidin-3-ylmethyl)-9H-purin-6-amine [ No CAS ]
  • (S)-3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)methyl)piperidin-1-yl)methyl)benzene-1-sulfonyl fluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
  • 8
  • [ 79686-36-5 ]
  • (R)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(piperidin-3-ylmethyl)-9H-purin-6-amine [ No CAS ]
  • (R)-3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)methyl)piperidin-1-yl)methyl)benzene-1-sulfonyl fluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.5h;
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