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[ CAS No. 1269773-21-8 ] {[proInfo.proName]}

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Chemical Structure| 1269773-21-8
Chemical Structure| 1269773-21-8
Structure of 1269773-21-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1269773-21-8 ]

CAS No. :1269773-21-8 MDL No. :MFCD12758115
Formula : C8H11ClFNO Boiling Point : -
Linear Structure Formula :- InChI Key :XDUGHEJDMDUTSI-DDWIOCJRSA-N
M.W : 191.63 Pubchem ID :67033232
Synonyms :

Calculated chemistry of [ 1269773-21-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.01
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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.33 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.91 mg/ml ; 0.0256 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.26 mg/ml ; 0.00659 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1269773-21-8 ]

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 [ 1269773-21-8 ]

* 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 [ 1269773-21-8 ]

[ 1269773-21-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 32315-10-9 ]
  • [ 1269773-21-8 ]
  • [ 1269646-18-5 ]
YieldReaction ConditionsOperation in experiment
53% To a solution of <strong>[1269773-21-8](S)-2-amino-2-(4-fluorophenyl)ethanol hydrochloride</strong>(2.0 g, 10 mmol) in water (50 mL) cooled to 0 C was added potassium hydroxide (3.5 g, 63 mmol) followed by THF (50 mL) and the reaction was stirred for 20 minutes at 0 C. Bis(trichloromethyl) carbonate (3.1 g, 10 mmol) was added as a solid and the reaction was stirred at 0 C for 2 hours. The reaction was poured into ethyl acetate (200 mL) and the organic layer was washed with HC1 (IN, 30 mL), NaOH (IN, 30 mL) and brine (30 mL), dried over MgS04 and concentrated under vacuum to give (S)-4-(4-fluorophenyl)oxazolidin- 2-one (1 g, 53%).
  • 2
  • [ 1269773-21-8 ]
  • [ 1414772-61-4 ]
  • [ 1426928-71-3 ]
YieldReaction ConditionsOperation in experiment
96 mg In an ice bath, 45 mg (1.11 mmol) sodium hydride (60% dispersion in mineral oil) werde dispensed in 5 mL of tetrahydrofurane. 142 mg (0.742 mmol) (2S)-2-Amino- 2-(4-fluorophenyl)ethanol hydrochloride were slowly added. After complete addition, stirring at 0C was continued for 15 min. 100 mg (0.371 mmol) of intermediate 2 were added, the ice bath removed and the resulting mixture was stirred for 120 h at 40 C. The reaction mixture was carefully poured into water. The mixture was extracted with ethylacetate. The organic layer was dried over magnesium sulfate, and concentrated. The crude product was purified by HPLC to give 96 mg of the title compound as a solid material. 1H-NMR (400 MHz, DMSO-de), delta [ppm]= 2.51 -2.55 (2H), 4.48 (1 H), 4.58 (2H), 7.00 (1 H), 7.20 (2H), 7.31 (2H), 7.53-7.62 (3H), 7.63-7.73 (2H), 8.11 -8.23 (2H). LC-MS (Method 2): Rt = 0.92 min; MS (ESIpos) m/z = 389 [M+H]+.
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