Home Cart 0 Sign in  

[ CAS No. 394-35-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 394-35-4
Chemical Structure| 394-35-4
Structure of 394-35-4 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 394-35-4 ]

Related Doc. of [ 394-35-4 ]

Alternatived Products of [ 394-35-4 ]
Product Citations

Product Details of [ 394-35-4 ]

CAS No. :394-35-4 MDL No. :MFCD00017913
Formula : C8H7FO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QAFJIJWLEBLXHH-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :67854
Synonyms :

Calculated chemistry of [ 394-35-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.68
TPSA : 26.3 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.942 mg/ml ; 0.00611 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.57 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.282 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 394-35-4 ]

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

Application In Synthesis of [ 394-35-4 ]

* 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.

  • Downstream synthetic route of [ 394-35-4 ]

[ 394-35-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 394-35-4 ]
  • [ 87066-94-2 ]
  • 2
  • [ 394-35-4 ]
  • [ 465514-33-4 ]
  • 3
  • [ 394-35-4 ]
  • [ 74-89-5 ]
  • [ 52833-63-3 ]
YieldReaction ConditionsOperation in experiment
The other compounds of Example 3 were prepared by essentially the same procedure using the corresponding carboxamide and acyl hydrazide. Acetonitrile was used as solvent in the preparation of 3-2. Compound [3-19] was isolated as a byproduct in the synthesis of 3-18. The methyl amides were prepared from their corresponding methyl esters and [METHYLAMINE] using well established protocols. The other amides were conveniently prepared from commercially available carboxylic acids and amines using 1- (dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride as the reagent and published procedures. Preparation of the acyl hydrazides was described in Procedures 3A, 3B, 3C and 3D.
  • 4
  • [ 394-35-4 ]
  • [ 147751-16-4 ]
  • [ 1447236-83-0 ]
  • 5
  • [ 394-35-4 ]
  • [ 59878-57-8 ]
  • (4-(cyclopropanecarbonyl)piperazin-1-yl)(2-fluorophenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
92.57% 0.06 mol of methyl o-fluorobenzoate,0.022 mol DIC,6.6 mmol DMAP was added to 100 mL dichloromethane, Stirring to continue stirring at room temperature for 30min,Gradually warming to 45 ~ 50 ,The reaction flask was charged with 1-cyclopropanecarbonylpiperazine (0.08 mol)Continue stirring reaction 9 ~ 10h.After the reaction is completed,Cool to 0 C and stir 45min,filter,The filtrate was washed with water (3 * 50 mL)Dried over anhydrous sodium sulfate,The methylene chloride was evaporated under reduced pressure,Got solid,Compound 2 (15.27 g),The yield is 92.57%.
92.57% 0.06 mol of methyl o-fluorobenzoate,0.022 mol DIC,6.6 mmol DMAP was added to 100 mL dichloromethane, Stirring to continue stirring at room temperature for 30min,Gradually warming to 45 ~ 50 ,The reaction flask was charged with 1-cyclopropanecarbonylpiperazine (0.08 mol)Continue stirring reaction 9 ~ 10h.After the reaction is completed,Cool to 0 C and stir 45min,filter,The filtrate was washed with water (3 * 50 mL)Dried over anhydrous sodium sulfate,The methylene chloride was evaporated under reduced pressure,It was solid,Compound 2 (15.27 g),The yield was 92.57%Purity 99.92%
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 394-35-4 ]

Fluorinated Building Blocks

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 1.00

Chemical Structure| 362601-90-9

[ 362601-90-9 ]

Methyl 2,5-difluorobenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.98

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.96

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.96

Aryls

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 1.00

Chemical Structure| 362601-90-9

[ 362601-90-9 ]

Methyl 2,5-difluorobenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.98

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.96

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.96

Esters

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 1.00

Chemical Structure| 362601-90-9

[ 362601-90-9 ]

Methyl 2,5-difluorobenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.98

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.96

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.96

; ;