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[ CAS No. 6324-10-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6324-10-3
Chemical Structure| 6324-10-3
Structure of 6324-10-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6324-10-3 ]

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Product Citations

Product Details of [ 6324-10-3 ]

CAS No. :6324-10-3 MDL No. :MFCD00039682
Formula : C5H2Br2O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :USFXRYVNRUMABJ-UHFFFAOYSA-N
M.W : 285.94 Pubchem ID :80611
Synonyms :

Calculated chemistry of [ 6324-10-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.68
TPSA : 65.54 ?2

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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0344 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (Ali) : -4.23
Solubility : 0.0169 mg/ml ; 0.0000592 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.52 mg/ml ; 0.00182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 6324-10-3 ]

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

Application In Synthesis of [ 6324-10-3 ]

* 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 [ 6324-10-3 ]
  • Downstream synthetic route of [ 6324-10-3 ]

[ 6324-10-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6324-10-3 ]
  • [ 75-65-0 ]
  • [ 943321-93-5 ]
YieldReaction ConditionsOperation in experiment
74% at 85℃; for 12 h; To a mixture of 4,5-dibromothiophenecarboxylic acid (9.8 mmoles, 2.8 g) in t-BuOH (20 mL) was added DPPA (12.5 mmoles, 2.7 ml_) and triethylamine (29 mmole, 4.2 mL). The mixture was heated to 85 0C for 12 h under an atmosphere of N2. After cooling to RT, the reaction was concentrated in vacuo. Flash chromatography (silica gel, hexanes/EtOAc, 10:1)) gave the title compound (2.6 g, 74percent) as a white solid. LCMS (ES) m/z 357 (M+H)+.
Reference： [1] Patent: WO2007/76423, 2007, A2, . Location in patent: Page/Page column 92
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 8, p. 2244 - 2248
[3] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 21, p. 5567 - 5571
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