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[ CAS No. 123652-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 123652-95-9
Chemical Structure| 123652-95-9
Chemical Structure| 123652-95-9
Structure of 123652-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 123652-95-9 ]

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

Calculated chemistry of [ 123652-95-9 ]

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.

  • Upstream synthesis route of [ 123652-95-9 ]
  • Downstream synthetic route of [ 123652-95-9 ]

[ 123652-95-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 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 3-fluoro-4-methoxybenzonitrile 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.
Reference: [1] Patent: WO2015/127137, 2015, A1, . Location in patent: Page/Page column 148
  • 2
  • [ 701640-04-2 ]
  • [ 123652-95-9 ]
YieldReaction ConditionsOperation in experiment
61%
Stage #1: With sodium tetrahydroborate; boron trifluoride diethyl etherate In tetrahydrofuran for 15 h; Heating / reflux
Stage #2: With water; citric acid In tetrahydrofuran; ethyl acetate
Stage #3: With sodium hydrogencarbonate In water
STEP 4: To a solution of 3-fluoro-4-(methyloxy)benzamide (100 mg, 0.60 mmol) in tetrahydrofuran (5 mL) was added sodium borohydride (1 15 mg, 3.0 mmol) followed by the drop-wise addition of a solution of borontrifluoride etherate (48percent BF3 ca., 475 μl, 3.8 mmol) in tetrahydrofuran (3 mL). The mixture was stirred at reflux for 15 hours, then was cooled to room temperature and diluted with ethyl acetate. The organic portion was extracted with 20percent aqueous citric acid. The aqueous portion was brought to pH 8 using solid sodium bicarbonate, then was extracted several times using ethyl acetate. The combined organic portion was washed with brine then dried over anhydrous sodium sulfate. Filtration and concentration afforded a yellow residue, which was purified by silica gel column chromatography using 10percent methanol in dichloromethane as eluent. Purified fractions were pooled and concentrated to afford 56 mg, 0.36 mmol (61percent) of 3-fluoro-4- methoxybenzylamine as a colorless residue. MS (EI) for C8H|oFNO: 156 (MH+).
Reference: [1] Patent: WO2009/55077, 2009, A1, . Location in patent: Page/Page column 372
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