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[ CAS No. 1047630-72-7 ] {[proInfo.proName]}

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Chemical Structure| 1047630-72-7
Chemical Structure| 1047630-72-7
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Product Details of [ 1047630-72-7 ]

CAS No. :1047630-72-7 MDL No. :MFCD28359275
Formula : C6H4BrClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :LVOXXQQWCWKTOM-UHFFFAOYSA-N
M.W : 255.52 Pubchem ID :57826388
Synonyms :

Calculated chemistry of [ 1047630-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.31
TPSA : 54.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0409 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0138 mg/ml ; 0.0000542 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.156 mg/ml ; 0.00061 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 1047630-72-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1047630-72-7 ]

* 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 [ 1047630-72-7 ]
  • Downstream synthetic route of [ 1047630-72-7 ]

[ 1047630-72-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 35475-03-7 ]
  • [ 1047630-72-7 ]
YieldReaction ConditionsOperation in experiment
80% With aluminum (III) chloride; bromine In chloroform at 25℃; for 6 h; To a 1 L round bottom flask was added aluminum chloride (1 1.32 g, 85 mmol) and methyl δ-chloro^-thiophenecarboxylate (10 g, 56.6 mmol) dissolved in CHCI3 (250 ml_). Br2 (4.08 ml, 79 mmol) was added dropwise over 10 minutes. After stirring for 6 h at 25 0C, the light orange reaction solution was washed with sat NaHCO3. The organic layer was dried Na2SO4, filtered and concentrated. The residue was purified on silica gel [hexanes/EtOAc, 9:1 ] to give the product [12 g, 80percent] as a white solid. LCMS (ES) m/z 256 (M+H)+ .
Reference: [1] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 188
[2] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 2
  • [ 24065-33-6 ]
  • [ 1047630-72-7 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 3
  • [ 1047630-72-7 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
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