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[ CAS No. 1806352-39-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1806352-39-5
Chemical Structure| 1806352-39-5
Chemical Structure| 1806352-39-5
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Product Details of [ 1806352-39-5 ]

CAS No. :1806352-39-5 MDL No. :MFCD28785120
Formula : C4HBr2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :SVIALNSOTAHLGN-UHFFFAOYSA-N
M.W : 286.93 Pubchem ID :118822687
Synonyms :

Calculated chemistry of [ 1806352-39-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.47
TPSA : 78.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0541 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0196 mg/ml ; 0.0000682 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.37
Solubility : 1.23 mg/ml ; 0.0043 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 1806352-39-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1806352-39-5 ]

* 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 [ 1806352-39-5 ]

[ 1806352-39-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1804419-71-3 ]
  • [ 1806352-39-5 ]
YieldReaction ConditionsOperation in experiment
With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene In water; <i>tert</i>-butyl alcohol at 20℃; for 12h;
  • 2
  • [ 1806352-39-5 ]
  • [ 144222-22-0 ]
  • [ 2416930-13-5 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine In dichloromethane at 0 - 20℃; for 1h;
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