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[ CAS No. 108499-32-7 ] {[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 108499-32-7
Chemical Structure| 108499-32-7
Chemical Structure| 108499-32-7
Structure of 108499-32-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108499-32-7 ]

CAS No. :108499-32-7 MDL No. :MFCD09834150
Formula : C7H7BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :GFOPHLFSDVVYGB-UHFFFAOYSA-N
M.W : 235.10 Pubchem ID :11424851
Synonyms :

Calculated chemistry of [ 108499-32-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.43
TPSA : 54.54 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.273 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.16 mg/ml ; 0.000682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.231 mg/ml ; 0.000984 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 108499-32-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108499-32-7 ]

* 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 [ 108499-32-7 ]
  • Downstream synthetic route of [ 108499-32-7 ]

[ 108499-32-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108499-32-7 ]
  • [ 67808-64-4 ]
YieldReaction ConditionsOperation in experiment
70% With 4-methylmorpholine N-oxide In acetonitrile at 25℃; for 12 h; Molecular sieve To a solution of 4-methylmorpholine N-oxide (0.449 g, 3.83 mmol) in MeCN (5 mL) at 0 °C, in presence of molecular sieves 3Å, compound 13 in MeCN (0.300 g, 1.28 mmol) was added. Reaction mixture was kept stirring at 25 °C for 12 h and then filtered and purified by column chromatography on silica gel (EtOAc/n-hexane 1:20) to obtain the title compound (yield 70percent);
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 157, p. 127 - 138
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