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[ CAS No. 1133-80-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1133-80-8
Chemical Structure| 1133-80-8
Structure of 1133-80-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1133-80-8 ]

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Product Details of [ 1133-80-8 ]

CAS No. :1133-80-8 MDL No. :MFCD00001115
Formula : C13H9Br Boiling Point : No data available
Linear Structure Formula :C6H4CH2C6H3Br InChI Key :FXSCJZNMWILAJO-UHFFFAOYSA-N
M.W : 245.12 Pubchem ID :14336
Synonyms :

Calculated chemistry of [ 1133-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.59
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 4.02
Log Po/w (MLOGP) : 4.42
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 4.07

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00358 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble
Log S (Ali) : -4.23
Solubility : 0.0144 mg/ml ; 0.0000587 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.04
Solubility : 0.000221 mg/ml ; 0.000000904 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.23

Safety of [ 1133-80-8 ]

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

Application In Synthesis of [ 1133-80-8 ]

* 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 [ 1133-80-8 ]

[ 1133-80-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16427-44-4 ]
  • [ 1133-80-8 ]
  • [ 649724-44-7 ]
YieldReaction ConditionsOperation in experiment
To a solution of 2-bromofluorene (2.45 g, 10 mmol) in tetrahydrofuran (dry, 75 ml) was added potassium t-butoxid (3.36 g, 30 mmol), giving a deep orange solution. The mixture was stirred at ambient temperature for 10 min and added 2-methoxyethyl mesylate in tetrahydrofuran dropwise. Exothermic reaction was observed. Stirring was continued at ambient temperature for overnight to give an orange solution. At the end of the reaction, it was diluted with water (150 ml). The products extracted with ethylacetate (30 ml) and washed with water. Organic layer was dried over magnesium sulfate and concentrated in vacuuo to afford the crude product. It was purified by preparative thin layer chromatography (silica gel, [RF =] 0.3 using hexane-EtOAc/3: 2 as eluent) to give 2-bromo-9, 9-dimethoxyethylfluorene (3.3 g).
  • 2
  • [ 78385-26-9 ]
  • [ 1133-80-8 ]
  • [ 1240490-88-3 ]
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