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[ CAS No. 194804-85-8 ] {[proInfo.proName]}

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Chemical Structure| 194804-85-8
Chemical Structure| 194804-85-8
Structure of 194804-85-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 194804-85-8 ]

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Product Details of [ 194804-85-8 ]

CAS No. :194804-85-8 MDL No. :MFCD04114097
Formula : C7H5F2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NGORASPPURCGPF-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :2762775
Synonyms :

Calculated chemistry of [ 194804-85-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.72
TPSA : 63.32 ?2

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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.57 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 2.24 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.87 mg/ml ; 0.0108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 194804-85-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 194804-85-8 ]

* 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 [ 194804-85-8 ]

[ 194804-85-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 194804-85-8 ]
  • [ 1124212-41-4 ]
  • [ 1124214-10-3 ]
YieldReaction ConditionsOperation in experiment
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; To <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (4.19 mmol, 725 mg) and N-tert-butyl-3(piperazin-1-ylmethyl)benzamide (2.54 mmol, 700 mg) and triethylamine (10.76 mmol, 1.5 mL, 1089 mg) in dichloromethane (30 mL) was added 1-propanephosphonic acid cyclic anhydride (6.75 mmol, 4 mL, 4296 mg, 50% solution in ethyl acetate) dropwise. The mixture was allowed to stir for 2 hours and then ethyl acetate was added, The organic mixture was washed with saturated sodium hydrogen carbonate, water, and saturated sodium chloride. The organic phase was dried with sodium sulfate, filtered and concentrated under reduced pressure to give the title compound (1.28 g), MS (ESI) m/z 431.6 [M+H]+
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; for 2.0h; To <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (4.19mmol, 725mg) and N-tert-butyl-3-(piperazin-1- ylmethyl)benzamide (2.54mmol, 700mg) and triethylamine (10.76mmol, 1.5mL, 1089mg) in dichloromethane (3OmL) was added 1-propanephosphonic acid cyclic anhydride (6.75 mmol, 4ml_, 4296mg, 50% solution in ethyl acetate) dropwise. The mixture was allowed to stir for 2 hours and then ethyl acetate was added. The organic mixture was washed with saturated sodium hydrogen carbonate, water, and saturated sodium chloride. The organic phase was dried with sodium sulfate, filtered and concentrated under reduced pressure to give the title compound (1.28g). MS (ESI) m/z 431.6 [M+H]+
  • 2
  • [ 194804-85-8 ]
  • [ 1436426-21-9 ]
  • [ 1436422-79-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; HATU; In N,N-dimethyl-formamide; at 50.0℃; for 18.0h;Sealed tube; A mixture of <strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (45.0 mg, 0.260 mmol), 4-chloro-2-(4- (3,3,3-trifluoropropyl)piperazin-l-yl)aniline (80 mg, 0.260 mmol), HATU (148 mg, 0.390 mmol) and TEA (0.109 mL, 0.780 mmol) in DMF (1 mL) was heated to 50 C for 18 h in a 5 mL sealed scintillation vial. The mixture was purified by preparative HPLC (10 -95 MeCN/H20) to give the product as white solid. LC/MS m/z = 463.4 [M+H]+; 1H NMR (400 MHz, CD3OD) delta ppm 2.92 (m, 2H), 3.31 (m, 4H), 3.68-3.53 (m, 6H), 6.78 (dd, 7i=72=7.9 Hz, 1H), 7.32 (d, 7 = 8.4 Hz, 1H), 7.42 (s, 1H), 7.66 (dd, 7i= 72=9.1Hz, 1H), 8.44 (d, 7 = 8.6 Hz, 1H).
  • 3
  • [ 194804-85-8 ]
  • [ 593-51-1 ]
  • C8H8F2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20.0℃; To a stirred solution of<strong>[194804-85-8]4-amino-2,3-difluorobenzoic acid</strong> (CAS: 194804-85-8) (500 mg, 2.89 mmol) in DMF (10 mL) at room temperature were added HOBt (585 mg, 4.34 mmol), EDCI (832 mg, 4.34 mmol), Et;N (1.2 g, 11.56 mmol) and methylamine hydrochloride (MeNH2 HCI) (390 mg, 5.78 mmol). The reaction was stirred at room temperature overnight. The reaction mixture was diluted with water (50 mL) and extracted with EtOAc (50 mL X 3). The combined organic layers were washed with water (50 mL X 3), dried over anhydrous Na2SOx,,filtered and concentrated. The residue was purified by silica gel column chromatography eluted withDCM/MeOH (from 30/1 to 20/1, v/v) to give intermediate 154 (360 mg, 67% yield) as a brown solid.
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