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[ CAS No. 456-48-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 456-48-4
Chemical Structure| 456-48-4
Chemical Structure| 456-48-4
Structure of 456-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 456-48-4 ]

CAS No. :456-48-4 MDL No. :MFCD00003348
Formula : C7H5FO Boiling Point : -
Linear Structure Formula :- InChI Key :PIKNVEVCWAAOMJ-UHFFFAOYSA-N
M.W : 124.11 Pubchem ID :68009
Synonyms :

Calculated chemistry of [ 456-48-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.79
TPSA : 17.07 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 0.901 mg/ml ; 0.00726 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 2.33 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.326 mg/ml ; 0.00262 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 456-48-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 456-48-4 ]

* 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 [ 456-48-4 ]
  • Downstream synthetic route of [ 456-48-4 ]

[ 456-48-4 ] Synthesis Path-Upstream   1~38

  • 1
  • [ 456-48-4 ]
  • [ 348-36-7 ]
  • [ 348-31-2 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 15, p. 3586 - 3589
  • 2
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  • [ 456-41-7 ]
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  • 3
  • [ 456-48-4 ]
  • [ 1075-12-3 ]
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  • 4
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  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 5
  • [ 456-48-4 ]
  • [ 100-82-3 ]
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  • 6
  • [ 456-48-4 ]
  • [ 700-84-5 ]
Reference: [1] Patent: WO2011/14613, 2011, A2,
[2] Patent: WO2012/35078, 2012, A1,
[3] Patent: US2014/45872, 2014, A1,
  • 7
  • [ 456-48-4 ]
  • [ 395-81-3 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 5418 - 5421
  • 8
  • [ 456-48-4 ]
  • [ 708-64-5 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 78, p. 11017 - 11020
  • 9
  • [ 456-48-4 ]
  • [ 455-67-4 ]
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  • 10
  • [ 456-48-4 ]
  • [ 703-67-3 ]
Reference: [1] Patent: US6410592, 2002, B1,
[2] Patent: WO2007/147771, 2007, A2,
  • 11
  • [ 456-48-4 ]
  • [ 458-45-7 ]
Reference: [1] Patent: WO2011/14613, 2011, A2,
[2] Patent: WO2012/35078, 2012, A1,
[3] Patent: US2014/45872, 2014, A1,
  • 12
  • [ 1779-49-3 ]
  • [ 456-48-4 ]
  • [ 350-51-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 1, p. 413 - 417[2] Angew. Chem., 2015, vol. 128, # 1, p. 422 - 426,4
[3] Green Chemistry, 2017, vol. 19, # 9, p. 2118 - 2122
  • 13
  • [ 456-48-4 ]
  • [ 41201-58-5 ]
Reference: [1] Patent: US3953520, 1976, A,
  • 14
  • [ 456-48-4 ]
  • [ 2561-17-3 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 1, p. 54 - 57
  • 15
  • [ 456-48-4 ]
  • [ 456-47-3 ]
YieldReaction ConditionsOperation in experiment
91.2 %Chromat. With hydrogen In ethanol; water at 20℃; for 1 h; Autoclave General procedure: 0.05 g 5 wt.percent Pt catalyst was pretreated in a hydrogen flow at 673 K for 2 h before use. The catalyst was then mixed with 20 mL solvent and transferred to a 100 mL autoclave. The hydrogenation reaction began at a designated temperature after 4.0 MPa hydrogen was introduced into the autoclave. The reaction was stopped after an allotted period and the products were analyzed by GC–FID (GC-2014, Shimadzu Co.) equipped with a capillary column (DM-WAX, 30 m × 0.32 mm × 0.25 μm).
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 9, p. 1199 - 1202
[2] Organic Letters, 2007, vol. 9, # 15, p. 2791 - 2793
[3] Tetrahedron, 2008, vol. 64, # 51, p. 11783 - 11788
[4] Advanced Synthesis and Catalysis, 2014, vol. 356, # 5, p. 1093 - 1097
[5] Organic Letters, 2007, vol. 9, # 26, p. 5429 - 5432
[6] European Journal of Medicinal Chemistry, 1980, vol. 15, # 5, p. 431 - 438
[7] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 11, p. 4153 - 4154
[8] Green Chemistry, 2009, vol. 11, # 9, p. 1313 - 1316
[9] Patent: WO2010/127855, 2010, A1, . Location in patent: Page/Page column 131
[10] Chemistry - An Asian Journal, 2009, vol. 4, # 5, p. 699 - 706
[11] Journal of Catalysis, 2013, vol. 300, p. 9 - 19
[12] Catalysis Letters, 2014, vol. 144, # 2, p. 268 - 277
[13] Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788
[14] Catalysis Communications, 2012, vol. 28, p. 147 - 151
[15] Catalysis Today, 2015, vol. 247, p. 14 - 19
[16] Journal of Medicinal Chemistry, 2014, vol. 57, # 21, p. 9042 - 9064
[17] European Journal of Organic Chemistry, 2016, vol. 2016, # 12, p. 2207 - 2211
[18] Journal of Molecular Catalysis A: Chemical, 2015, vol. 399, p. 1 - 9
[19] European Journal of Medicinal Chemistry, 2017, vol. 127, p. 100 - 114
[20] Dalton Transactions, 2018, vol. 47, # 21, p. 7272 - 7281
[21] New Journal of Chemistry, 2018, vol. 42, # 19, p. 15572 - 15577
  • 16
  • [ 456-48-4 ]
  • [ 100-82-3 ]
  • [ 456-47-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 17
  • [ 22483-09-6 ]
  • [ 456-48-4 ]
  • [ 456-47-3 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 51, p. 11783 - 11788
  • 18
  • [ 352-70-5 ]
  • [ 455-38-9 ]
  • [ 456-47-3 ]
  • [ 456-48-4 ]
Reference: [1] Patent: CN105237317, 2016, A, . Location in patent: Paragraph 0085; 0086
  • 19
  • [ 352-70-5 ]
  • [ 456-47-3 ]
  • [ 456-48-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 12, p. 2353 - 2360
  • 20
  • [ 22483-09-6 ]
  • [ 456-48-4 ]
  • [ 1099778-01-4 ]
  • [ 456-47-3 ]
  • [ 56766-81-5 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 51, p. 11783 - 11788
  • 21
  • [ 456-48-4 ]
  • [ 456-47-3 ]
  • [ 24133-57-1 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 9, p. 3230 - 3236
  • 22
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Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 12, p. 2207 - 2211
  • 23
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Reference: [1] Organic Letters, 2007, vol. 9, # 15, p. 2791 - 2793
  • 24
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  • [ 24133-57-1 ]
  • [ 215320-36-8 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 9, p. 3230 - 3236
  • 25
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Reference: [1] Agricultural and Biological Chemistry, 1986, vol. 50, # 5, p. 1261 - 1266
  • 26
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Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 19, p. 3131 - 3132
  • 27
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  • [ 90389-85-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 28
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  • [ 100286-90-6 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 12, p. 1661 - 1667
  • 29
  • [ 456-48-4 ]
  • [ 97682-44-5 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 12, p. 1661 - 1667
  • 30
  • [ 456-48-4 ]
  • [ 94569-84-3 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6414 - 6420
  • 31
  • [ 74-89-5 ]
  • [ 456-48-4 ]
  • [ 90389-84-7 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: at 20℃; for 6 h;
Stage #2: With sodium tetrahydroborate In methanol; water at 0 - 20℃; for 16.5 h;
Step A: Methylamine (15.3 mL, 40percent aq. solution, 177 mmol) was added to a stirred solution of 3-fluorobenzaldehyde (20.0 g, 161 mmol) in MeOH (150 mL) at room temperature. After stirring for 6 h, the reaction was cooled to 0° C. and then NaBH4 (6.10 g, 161 mmol) was added portionwise. The cooling bath was removed and the reaction was warmed to room temperature and stirred for 16.5 h. The reaction was quenched with H2O, and cautiously acidified with 2 N HCl, and then extracted (3.x.) with CH2Cl2. The aq. phase was then basified using 6 N NaOH and then extracted (4.x.) with CH2Cl2. The latter organic extracts were combined, dried over Na2SO4, filtered, and concentrated in vacuo to afford the product (21.51 g, 96percent), as aclear oil: 1H NMR (300 MHz, CDCl3) δ 7.32 (td, J=7.5, 1.7 Hz, 1H), 7.28-7.19 (m, 1H), 7.14-6.98 (m, 2H), 3.80 (s, 2H), 2.45 (s, 3H), 1.47 (br s, 1H).
Reference: [1] Patent: US2006/111393, 2006, A1, . Location in patent: Page/Page column 26-27
  • 32
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  • [ 90389-84-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 23, p. 7219 - 7222
  • 33
  • [ 593-51-1 ]
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  • [ 90389-84-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 3, p. 972 - 986
  • 34
  • [ 141-82-2 ]
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  • [ 117391-51-2 ]
YieldReaction ConditionsOperation in experiment
57.9% With ammonium acetate In ethanol at 80 - 90℃; for 7 h; To 5.00 g (40.3 mmol) of 3-fluorobenzaldehyde were added 20 mL of ethanol, 4.19 g (40.3 mmol) of malonic acid and 4.66 g (60.4 mmol) of ammonium acetate, and the mixture was reacted while stirring under reflux (80 to 90)°C for 7 hours. After completion of the reaction, the obtained reaction mixture was stirred at 0 to 5°C for 1 hour and filtered to give 4.27 g of 3-amino-3-(3-fluorophenyl)-propionic acid (racemic mixtures) (isolation yield based on 3-fluorobenzaldehyde: 57.9percent) as white powder. Incidentally, physical properties of the 3-amino-3-(3-fluorophenyl)propionic acid (racemic mixtures) were as follows. 1H-NMR (δ (ppm), D2O) : 2.83 (dd, 1H, J=16.1, 6.8Hz), 2.90 (dd, 1H, J=16.1, 7.8Hz), 4.67 (dd, 1H, J=6.8, 7.8Hz), 7.2-7.5 (m, 5H) 13C-NMR (δ (ppm), D2O) : 43.4, 55.1, 116.9, 119.0, 125.7, 134.0, 141.5, 164.3, 179.9 MS (EI) m/z: 183 (M+) MS (CI, i-C4H10) m/z: 184 (MH+)
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157
[2] Advanced Synthesis and Catalysis, 2017, vol. 359, # 9, p. 1570 - 1576
[3] Patent: EP1621529, 2006, A1, . Location in patent: Page/Page column 37-38
[4] Tetrahedron Asymmetry, 2008, vol. 19, # 17, p. 2072 - 2077
[5] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 395 - 406
[6] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 11, p. 1207 - 1212
[7] Bulletin de la Societe Chimique de France, 1987, # 6, p. 1079 - 1083
[8] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690
[9] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 6, p. 1356 - 1365
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  • [ 75321-89-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 4, p. 691 - 705
  • 36
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  • [ 298690-72-9 ]
Reference: [1] Patent: US2012/65184, 2012, A1,
[2] Patent: WO2012/34095, 2012, A1,
[3] Patent: WO2009/140128, 2009, A2,
  • 37
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  • [ 167631-84-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 6, p. 1740 - 1742
  • 38
  • [ 456-48-4 ]
  • [ 630422-89-8 ]
Reference: [1] Patent: WO2017/62500, 2017, A2,
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