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[ CAS No. 149104-89-2 ] {[proInfo.proName]}

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Chemical Structure| 149104-89-2
Chemical Structure| 149104-89-2
Structure of 149104-89-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 149104-89-2 ]

CAS No. :149104-89-2 MDL No. :MFCD09264005
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :HBSHHYYUASJVCG-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :10987288
Synonyms :

Calculated chemistry of [ 149104-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.24
TPSA : 20.23 ?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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.333 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.44 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.068 mg/ml ; 0.000338 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 149104-89-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 149104-89-2 ]

* 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 [ 149104-89-2 ]

[ 149104-89-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 149104-89-2 ]
  • [ 78775-11-8 ]
YieldReaction ConditionsOperation in experiment
89% With manganese(IV) oxide; In dichloromethane; at 20℃; for 12h; Step 3: Preparation of 4-bromo-3-methylbenzaldehyde To a solution of (4-bromo-3-methylphenyl)methanol (420 mg, 2.09 mmol) in DCM (6 mL) at rt was added MnO2 (1.82 g, 20.9 mmol). The reaction mixture was stirred for 12 h, filtered and concentrated under reduced pressure to give 4-bromo-3-methyl-benzaldehyde (372 mg; yield 89percent) as an oil.
With manganese(IV) oxide; In dichloromethane; at 20℃; for 12h; 3.7 g (43 mmol, 10 eq) of manganese dioxide are added to a solution of 900 mg (4.3 mmol, 1 eq) of (4-bromo-3-methylphenyl)methanol in 8 mL of dichloromethane. The reaction mixture is stirred for 12 hours at room temperature. The solid is filtered off and the solvent is evaporated off. 900 mg of 4-bromo-3-methylbenzaldehyde are obtained in oil form and used in the following reaction without further purification
  • 2
  • [ 78775-11-8 ]
  • [ 149104-89-2 ]
YieldReaction ConditionsOperation in experiment
100% With sodium tetrahydroborate; ethanol; In tetrahydrofuran; at 20℃; for 4h;Inert atmosphere; NaBH4 (4.27 g, 2.50 mmol,2.5 eq) was added to a solution of <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> (9.00 g, 45.21 mmol, 1.0 eq)in THF and EtOH (10:1, 150 mL) under nitrogen atmosphere and the solution was stirred at ambient temperature for 4 h. After complete consumption of starting material, the reaction mixture was diluted with EtOAc and washed with 0.5 N aq HC1 followed by water and brine. The organic extract was then dried over anhydrous sodium sulfate, filtered, and solvents evaporated from the filtrate under reduced pressure to afford (4-bromo-3-methylphenyl)methanol (9.0 g, 100percent) as yellow oil.
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