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[ CAS No. 221285-25-2 ] {[proInfo.proName]}

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Chemical Structure| 221285-25-2
Chemical Structure| 221285-25-2
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Product Details of [ 221285-25-2 ]

CAS No. :221285-25-2 MDL No. :MFCD12400884
Formula : C7H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :PHBLZACTWWFAER-UHFFFAOYSA-N
M.W : 141.14 Pubchem ID :11521092
Synonyms :

Calculated chemistry of [ 221285-25-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.93
TPSA : 46.25 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.13 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.05 mg/ml ; 0.0358 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.07 mg/ml ; 0.00757 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 221285-25-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 221285-25-2 ]

* 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 [ 221285-25-2 ]
  • Downstream synthetic route of [ 221285-25-2 ]

[ 221285-25-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 434-76-4 ]
  • [ 221285-25-2 ]
YieldReaction ConditionsOperation in experiment
30%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 25℃; Cooling with ice
Stage #2: With Glauber's salt; water In tetrahydrofuran for 1.5 h;
Example 19; Step 1. Preparation of (2-amino-6-fluorophenyi)rnethanol.; A solution of lithium aluminum hydride (1.0M solution in tetrahydrofυran, 18 mL, 18 mmoi) was cooled in an ice bath, and treated drop- wise with a solution of 2-amino-6-f.υorobenzoic acid (2.00 g, 12.9 mrnol) in tetrahydrofuran (30 mL). The ice bath was allowed to melt over the following 18 hours and the reaction mixture warmed to about 250C. The reaction was then quenched by the addition of sodium sulfate cieca hydrate (2 g) and saturated aqueous sodium chloride solution (6 mL). The resulting mixture was stirred for 1.5 hours, and then filtered through Celite. The filter pad was rinsed with diethyl ether (2 x 10 mL), and the filtrates were concentrated in vacuo. The resulting material was loaded onto silica gel by dissolution in tetrahydrofuran, treatment -with silica gel and removal of solvent under reduced pressure. Purification by dry column vacuum chromatography (Elυant: 100percent heptane to 2:1 ethyl acetate;heptane) provided {2-amino-B- fiuorophenyl)methanol as a light yellow solid. Yield: 549 mg, 3.89 mmol, 30percent. MS (APC.) m/z 139.8 (M-1). 1H NMR (400 MHz, CDCb) o 1.59 (br s. 1H), 4.33 (br s, 2H)14.79 (s, 2H), 6,48 (m, 2H)1 7,05 (add, J-B.2, 8.2, 6,4 Hz, 1H).
Reference: [1] Organic Letters, 2017, vol. 19, # 12, p. 3219 - 3222
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 25, p. 8079 - 8086
[3] Patent: WO2010/58314, 2010, A1, . Location in patent: Page/Page column 59-60
[4] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[5] Angewandte Chemie, International Edition, 2014, vol. 53, # 36, p. 9603 - 9607,5[6] Angewandte Chemie, 2014, vol. 126, # 36, p. 9757 - 9761,5
[7] Organic and Biomolecular Chemistry, 2017, vol. 15, # 27, p. 5781 - 5789
[8] Organic Letters, 2017, vol. 19, # 19, p. 5236 - 5239
[9] Organic Letters, 2018, vol. 20, # 10, p. 2939 - 2943
[10] Patent: WO2008/124610, 2008, A1, . Location in patent: Page/Page column 108
[11] Organic Letters, 2018,
  • 2
  • [ 86505-94-4 ]
  • [ 221285-25-2 ]
Reference: [1] Patent: EP1598343, 2005, A1, . Location in patent: Page/Page column 55
[2] Patent: US2006/94707, 2006, A1, . Location in patent: Page/Page column 66
[3] Patent: US2007/259850, 2007, A1, . Location in patent: Page/Page column 100
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