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[ CAS No. 67344-77-8 ] {[proInfo.proName]}

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Chemical Structure| 67344-77-8
Chemical Structure| 67344-77-8
Structure of 67344-77-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 67344-77-8 ]

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Product Details of [ 67344-77-8 ]

CAS No. :67344-77-8 MDL No. :MFCD04507522
Formula : C8H10BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :QCEANFBGRBLXHN-UHFFFAOYSA-N
M.W : 200.08 Pubchem ID :457588
Synonyms :

Calculated chemistry of [ 67344-77-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.72
TPSA : 12.03 ?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) : -9.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : -3.26
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.66
Solubility : 917.0 mg/ml ; 4.58 mol/l
Class : Highly soluble
Log S (Ali) : 3.58
Solubility : 759000.0 mg/ml ; 3790.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.016 mg/ml ; 0.0000798 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 67344-77-8 ]

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

Application In Synthesis of [ 67344-77-8 ]

* 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 [ 67344-77-8 ]

[ 67344-77-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 171663-13-1 ]
  • [ 67344-77-8 ]
YieldReaction ConditionsOperation in experiment
Example 95 1-(3-Bromophenyl)-N-methylmethanamine To bromobenzylamine (0.890 g, 4 mmol) in THF (9 mL) was added NaOH (4.20 mL, 1 N, 4.20 mmol) and the solution was stirred at room temperature for 5 mins, when BOC2O (0.975 mL, 4.20 mmol) was added. This mixture was stirred for an additional 30 mins. The reaction mixture was diluted with EtOAc (20 mL). The organic layer was separated, washed with brine (5 mL), dried over Na2SO4, filtered and concentrated. Lithium aluminum hydride (12.00 mL, 12.00 mmol) was added to the above crude product and heated in a microwave at about 100 C. for about 1 h. The reaction mixture was diluted with Et2O (~50 mL) and quenched slowly with Na2SO4 (sat.). The organic layer was separated, dried over, filtered, and concentrated to afford the title compound (0.472 g, 59%). LC-MS m/z 200 (M+H)+.
With lithium aluminium tetrahydride; In tetrahydrofuran; at 100℃; for 1h;Microwave irradiation; Example 167 1-(3-Bromophenyl)-N-methylmethanamine To bromobenzylamine (0.890 g, 4 mmol) in THF (9 mL) was added NaOH (4.20 mL, 1 N, 4.20 mmol) and the mixture was stirred at room temperature for 5 min where upon Boc2O (0.975 mL, 4.20 mmol) was added and that mixture was stirred for an additional 30 min. The reaction mixture was diluted with EtOAc (20 mL). The organic layer was separated, washed with brine (5 mL), dried over Na2SO4, filtered and concentrated. LAH (12.00 mL, 12.00 mmol) was added to the above crude product and heated in a microwave at 100 C. for 1 h. The reaction was quenched and diluted with Et2O (~50 mL) and quenched slowly with Na2SO4 (sat.). The organic layer was separated, dried over Na2SO4, filtered, and concentrated to afford the title compound (0.472 g, 59%). LC-MS m/z 200 (M+H)+.
Example 95 l-(3-Bromophenyl)-lambda'-methylmethanamine To bromobenzylamine (0.890 g, 4 mmol) in THF (9 mL) was added NaOH (4.20 mL, 1 N, 4.20 mmol) and the solution was stirred at room temperature for 5 mins, when BOC2O (0.975 mL, 4.20 mmol) was added. This mixture was stirred for an additional 30 mins. The reaction mixture was diluted with EtOAc (20 mL). The organic layer was separated, washed with brine (5 mL), dried over Na2SOzI, filtered and concentrated. Lithium aluminum hydride (12.00 mL, 12.00 mmol) was added to the above crude product and heated in a microwave at about 100 0C for about 1 h. The reaction mixture was diluted with Et2O (-50 mL) and quenched slowly with Na2Stheta4 (sat.). The organic layer was separated, dried over, filtered, and concentrated to afford the title compound (0.472 g, 59%). LC-MS m/z 200 (M+H)+.
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