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[ CAS No. 21906-31-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21906-31-0
Chemical Structure| 21906-31-0
Structure of 21906-31-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21906-31-0 ]

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Product Citations

Product Details of [ 21906-31-0 ]

CAS No. :21906-31-0 MDL No. :MFCD03410431
Formula : C9H9BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :TZIAZLUAMDLDJF-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :2734092
Synonyms :

Calculated chemistry of [ 21906-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.92
TPSA : 17.07 ?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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.31 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.27 mg/ml ; 0.00597 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0215 mg/ml ; 0.000101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 21906-31-0 ]

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 [ 21906-31-0 ]

* 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 [ 21906-31-0 ]

[ 21906-31-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 21906-31-0 ]
  • [ 540-69-2 ]
  • [ 15402-84-3 ]
  • 2
  • [ 15804-71-4 ]
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  • 3
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  • [ 74-88-4 ]
  • [ 21905-99-7 ]
  • 4
  • [ 55116-09-1 ]
  • [ 506-82-1 ]
  • [ 21906-31-0 ]
  • 5
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  • [ 536-74-3 ]
  • [ 99255-22-8 ]
  • 6
  • [ 108-86-1 ]
  • [ 67-64-1 ]
  • [ 21906-32-1 ]
  • [ 21906-31-0 ]
  • [ 6186-22-7 ]
  • 7
  • [ 108-22-5 ]
  • [ 583-53-9 ]
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  • 8
  • [ 21906-31-0 ]
  • [ 32316-92-0 ]
  • 2-(2-acetonylphenyl)naphthalene [ No CAS ]
  • 9
  • [ 21906-31-0 ]
  • [ 156641-98-4 ]
  • [ 182320-31-6 ]
  • 10
  • [ 21906-31-0 ]
  • [ 210408-48-3 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; In methanol; at 0 - 20℃; To a solution of l -(2-bromophenyl) propane-2-one (30 g, 140 mmol)To a solution of l -(2-bromophenyl) propane-2-one (30 g, 140 mmol) in MeOH ( 100 ml) was added NaBH4 (6.09 g, 210 mmol) at 0C and stirred at room temperature for 2 h. The reaction mixture was quenched with water and concentrated under reduced pressure to afford crude compound. The title compound was purified by separation methods A, E and M (Yield 28.0 g). The enantiomer- 1 showed up at tt =7.86 min with Chiralcel OD-H (4.6X250mm) 5mu, hexane: 2-PrOH: TFA (90:5:0. 1), 1 ml/min. in MeOH ( 100 ml) was added NaBH4 (6.09 g, 210 mmol) at 0C and stirred at room temperature for 2 h. The reaction mixture was quenched with water and concentrated under reduced pressure to afford crude compound. The title compound was purified by separation methods A, E and M (Yield 28.0 g). The enantiomer- 1 showed up at tt =7.86 min with Chiralcel OD-H (4.6X250mm) 5mu, hexane: 2-PrOH: TFA (90:5:0. 1), 1 ml/min.
  • 11
  • [ 75-25-2 ]
  • [ 21906-31-0 ]
  • [ 636599-13-8 ]
  • 12
  • [ 21906-31-0 ]
  • [ 504-63-2 ]
  • [ 686767-78-2 ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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