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[ CAS No. 123652-95-9 ] (3-Fluoro-4-methoxyphenyl)methanamine

Cat. No.: A220615
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 123652-95-9
Chemical Structure| 123652-95-9
Structure of 123652-95-9 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 1g $14.00 Inquiry Inquiry
97% 5g $65.00 Inquiry Inquiry
97% 10g $112.00 Inquiry Inquiry
97% 25g $204.00 Inquiry Inquiry

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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Citations

Product Details of [ 123652-95-9 ]

CAS No. :123652-95-9 MDL No. :MFCD04116360
Formula : C8H10FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AZHAJNNLBSKSOB-UHFFFAOYSA-N
M.W : 155.17 Pubchem ID :14392588
Synonyms :

Calculated chemistry of [ 123652-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.57
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.82 mg/ml ; 0.0246 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 10.4 mg/ml ; 0.0671 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.227 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 123652-95-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 123652-95-9 ]

* 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 [ 123652-95-9 ]

[ 123652-95-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 123652-95-9 ]
  • [ 1040681-74-0 ]
  • C19H18F4N2O3 [ No CAS ]
  • 2
  • [ 123652-95-9 ]
  • [ 1040681-74-0 ]
  • C15H11F5N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
2[00319] A solution of compound 8 (2.0 g, 9.6 mmol) in SOd2 was refluxed for 2h. Thenconcentrated and re-dissolved in dichloromethane (10 mL), which was added to another solution of the amine 2(1.2 g, 7.5 mmol) and TEA (0.96 g, 70 mmol) in dichloromethane (15 mL) at 0 C. After stirring overnight at room temperature, the reaction mixture was then poured into water and extracted with dichloromethane. The combined organic extracts were washed with brine, water and dried over Na2SO4, filtered and evaporated in vacuum. The resulting yellow solid was purified by flash colunm chromatography to provide the title compound 9 as a pale white solid(450 mg). ‘H NMR (400 MHz, CDC13): 3 8.45 (t, J = 2.8 Hz, 1H), 7.51 (d, J = 5.2 Hz, 1H), 7.10- 7.06 (m, 2H), 6.92 (dd, J1 = 11.2 Hz, J2 = 8.0 Hz, 1H), 4.58 (d, J = 5.6 Hz, 2H), 3.89 (s, 3H); mlz (ESI+) (M+H)+ = 347.05.
  • 3
  • [ 331-62-4 ]
  • [ 123652-95-9 ]
YieldReaction ConditionsOperation in experiment
90% With Raney-Nickel; In methanol; at 20℃; Example 2.1.1: Preparation of (3-fluoro-4-methoxyphenyl)methanamine (ICb). (0658) To a solution of <strong>[331-62-4]3-fluoro-4-methoxybenzonitrile</strong> ICa (68.0 g, 450 mmol, 1 eq) in methanol (2 L) was added Raney-Nickel (Raney, Ni; 70.0 g). After completion of addition, the reaction mixture stirred at room temperature overnight. A solid formed, which was removed by filtration, and washed with methanol. The clear filtrate was concentrated at reduced pressure to obtain (3-fluoro-4-methoxyphenyl)methanamine (62.8 g, 90percent) as a yellow oil.
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