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[ CAS No. 364-30-7 ] {[proInfo.proName]}

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Chemical Structure| 364-30-7
Chemical Structure| 364-30-7
Structure of 364-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 364-30-7 ]

CAS No. :364-30-7 MDL No. :MFCD00034058
Formula : C6H4F2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WPEUQAOOZXFRKZ-UHFFFAOYSA-N
M.W : 174.11 Pubchem ID :9697
Synonyms :

Calculated chemistry of [ 364-30-7 ]      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 : 1.0
Molar Refractivity : 39.58
TPSA : 71.84 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.743 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.196 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.85 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 364-30-7 ]

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 [ 364-30-7 ]

* 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 [ 364-30-7 ]

[ 364-30-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 364-30-7 ]
  • [ 2369-29-1 ]
YieldReaction ConditionsOperation in experiment
46% With hydrogenchloride; tin; for 1.5h;Reflux; Concentrated hydrochloric acid (10 mL) was slowly added dropwise to a mixture of difluoronitroaniline 7 (1.6 g, 9 mmol) and tin (22.5mmol). The reaction mixture was heated at reflux for 1.5 h, cooled tor.t., and neutralized with 50% NaOH solution to pH 9-10. The precipitate was filtered, dried, and extracted with hot EtOAc (80 mL). Afterevaporation of the filtrate, diamine 9 was obtained.Yield: 0.60 g (46%); brown crystals; mp 55-57 C; Rf 0.86.
palladium; a) 1,2-Diamino-3,5-difluorobenzene was obtained by hydrogenation of 5 g of 2-amino-3,5-difluoronitrobenzene with 0.8 g of palladium catalyst on carbon at RT and normal pressure. After distilling off the solvent, a dark partially crystalline oil was obtained, which was used without further purification for the preparation of stage b.
With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 2h; Preparation of (S)-(2-(3,5-dichlorobenzyl)pyrrolidin-1-yl)(5,7-difluoro-3-hydroxyquinoxalin-2-yl)methanone (9-16); Step 1: 10% Pd/C (100 mg) was added a solution in compound 9-11 (500 mg, 2.87 mmol) in EtOH (50 mL). The resulting suspension was stirred under a H2 balloon at room temperature for 2 h. The mixture was filtered through Celite and the filtrate was concentrated in vacuo to give desired product 9-12.
  • 2
  • [ 364-30-7 ]
  • [ 2368-53-8 ]
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