Home Cart 0 Sign in  

[ CAS No. 850565-37-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 850565-37-6
Chemical Structure| 850565-37-6
Structure of 850565-37-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 850565-37-6 ]

Related Doc. of [ 850565-37-6 ]

Alternatived Products of [ 850565-37-6 ]

Product Details of [ 850565-37-6 ]

CAS No. :850565-37-6 MDL No. :MFCD09038465
Formula : C9H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :IWBUXMKSIMCUIX-UHFFFAOYSA-N
M.W : 165.16 Pubchem ID :17989296
Synonyms :

Calculated chemistry of [ 850565-37-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.41
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.04 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.42 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0855 mg/ml ; 0.000518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 850565-37-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 850565-37-6 ]

* 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 [ 850565-37-6 ]

[ 850565-37-6 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 850565-37-6 ]
  • [ 100-52-7 ]
  • (Z)-2-(4-fluoro-3-methoxyphenyl)-3-phenylacrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With sodium ethanolate; In ethanol; at 20℃; To a solution of <strong>[850565-37-6]4-fluoro-3-methoxyphenylacetonitrile</strong> (10.8 g, 65.4 mmol) in 200ml EtOH was added a sodium ethoxide 21 % solution in EtOH (26.9 ml, 71.9 mmol). Benzaldehyde was added (6.64 ml, 65.4 mmol) and stirred at room temperature over night. The white precipitate was filtered and washed with diethylether and dried to obtain 14.23 g of pale yellow crystals (86%).ESI-MS [M+H+] = 254 Calculated for Ci6H12FNO = 253
  • 2
  • [ 850565-37-6 ]
  • [ 1359841-03-4 ]
  • 3
  • [ 850565-37-6 ]
  • [ 1359841-05-6 ]
  • 4
  • [ 850565-37-6 ]
  • [ 74-88-4 ]
  • α,α-dimethyl-4-fluoro-3-methoxyphenylacetonitrile [ No CAS ]
  • 5
  • [ 850565-37-6 ]
  • [ 108-24-7 ]
  • [ 128495-49-8 ]
  • 6
  • [ 850565-37-6 ]
  • [ 123-62-6 ]
  • [ 128495-50-1 ]
  • 7
  • [ 106-31-0 ]
  • [ 850565-37-6 ]
  • N-[2-(4-fluoro-3-methoxyphenyl)ethyl] butanamide [ No CAS ]
  • 8
  • [ 38622-91-2 ]
  • [ 128495-46-5 ]
  • [ 850565-37-6 ]
  • 9
  • [ 850565-37-6 ]
  • [ 154550-93-3 ]
YieldReaction ConditionsOperation in experiment
64% To a solution of <strong>[850565-37-6]2-(4-fluoro-3-methoxyphenyl)acetonitrile</strong> (10 g, 61 mmol) in THF (100 mL) was added lithium aluminum hydride (2M solution in THF, 67 mL, 134 mmol) at rt and the reaction was stirred for 2h. The mixture was cooled to 0C and quenched with aqueous potassium hydroxide (50 mL), diluted with EtOAc (500 mL) and filtered through a CELITE pad. The filtrate was evaporated under reduced pressure, then HCl (4M solution in 1,4-dioxane, 20 mL) was added and the reaction was stirred for 2h at 0 C. The resulting precipitate was collected by filtration and washed with diethyl ether (2 x 50 mL) to afford 2- (4-fluoro-3-methoxyphenyl)ethan-1-amine as an off-white solid, hydrochloride salt (8 g, 64% yield, m/z: 170 [M+H]+ observed). 1H NMR (400 MHz, DMSO-d6) d 8.11 (br s, 3H), 7.30- 7.02 (m, 2H), 6.82-6.79 (m, 1H), 3.85 (s, 3H), 3.06-3.00 (m, 2H), 2.87 (t, 2H).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 850565-37-6 ]

Fluorinated Building Blocks

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.84

Chemical Structure| 198203-94-0

[ 198203-94-0 ]

2-Fluoro-3-methoxybenzonitrile

Similarity: 0.83

Chemical Structure| 500912-18-5

[ 500912-18-5 ]

2-(2-Fluoro-6-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 439280-18-9

[ 439280-18-9 ]

3-Fluoro-5-methoxybenzonitrile

Similarity: 0.80

Chemical Structure| 126162-96-7

[ 126162-96-7 ]

4-Ethoxy-2,3-difluorobenzonitrile

Similarity: 0.80

Aryls

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.84

Chemical Structure| 198203-94-0

[ 198203-94-0 ]

2-Fluoro-3-methoxybenzonitrile

Similarity: 0.83

Chemical Structure| 500912-18-5

[ 500912-18-5 ]

2-(2-Fluoro-6-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 439280-18-9

[ 439280-18-9 ]

3-Fluoro-5-methoxybenzonitrile

Similarity: 0.80

Chemical Structure| 126162-96-7

[ 126162-96-7 ]

4-Ethoxy-2,3-difluorobenzonitrile

Similarity: 0.80

Ethers

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.84

Chemical Structure| 198203-94-0

[ 198203-94-0 ]

2-Fluoro-3-methoxybenzonitrile

Similarity: 0.83

Chemical Structure| 500912-18-5

[ 500912-18-5 ]

2-(2-Fluoro-6-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 439280-18-9

[ 439280-18-9 ]

3-Fluoro-5-methoxybenzonitrile

Similarity: 0.80

Chemical Structure| 126162-96-7

[ 126162-96-7 ]

4-Ethoxy-2,3-difluorobenzonitrile

Similarity: 0.80

Nitriles

Chemical Structure| 886498-56-2

[ 886498-56-2 ]

2-(4-Fluoro-2-methoxyphenyl)acetonitrile

Similarity: 0.84

Chemical Structure| 198203-94-0

[ 198203-94-0 ]

2-Fluoro-3-methoxybenzonitrile

Similarity: 0.83

Chemical Structure| 500912-18-5

[ 500912-18-5 ]

2-(2-Fluoro-6-methoxyphenyl)acetonitrile

Similarity: 0.81

Chemical Structure| 439280-18-9

[ 439280-18-9 ]

3-Fluoro-5-methoxybenzonitrile

Similarity: 0.80

Chemical Structure| 126162-96-7

[ 126162-96-7 ]

4-Ethoxy-2,3-difluorobenzonitrile

Similarity: 0.80