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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+ |
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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.14 |
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: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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+). |
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