Home Cart 0 Sign in  
X

[ CAS No. 868636-57-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 868636-57-1
Chemical Structure| 868636-57-1
Chemical Structure| 868636-57-1
Structure of 868636-57-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 868636-57-1 ]

Related Doc. of [ 868636-57-1 ]

Alternatived Products of [ 868636-57-1 ]

Product Details of [ 868636-57-1 ]

CAS No. :868636-57-1 MDL No. :MFCD18254252
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VYKQRIGKPZMCJM-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :68863106
Synonyms :

Calculated chemistry of [ 868636-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.44
TPSA : 39.19 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.18 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 3.97 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.293 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 868636-57-1 ]

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

Application In Synthesis of [ 868636-57-1 ]

* 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 [ 868636-57-1 ]

[ 868636-57-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 847729-27-5 ]
  • [ 13061-96-6 ]
  • [ 868636-57-1 ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 110℃; for 20h; STEP 2. Methyl 5-fluoro-2-methvlnicotinate; A mixture of <strong>[847729-27-5]methyl 2-chloro-5-fluoronicotinate</strong> (step 1, 1.5 g, 7.91 mmol), tetrakis (triphenylphoshine)palladium (914 mg, 0.79 mmol), methyboronic acid (521 mg, 8.70 mmol) and potassium carbonate (3.28 g, 23.7 mmol) in 1,4-dioxane (20 ml) was heated at 110 C for 20 h under nitrogen atmosphere. The reaction mixture was filtered through a pad of celite (Celite(trademark) (diatomaceous earth) ) and the filtrate was concentrated. The residue was purified by flush column chromatography on silica gel eluting with hexane/ethyl acetate (20/1 to 4/1) to afford 936 mg (64%) of the title compound: ¹H-NMR (CDCl3) No. 8.49 (1 H, d, J = 3.0 Hz), 7.93 (1 H, dd, J = 3.0, 8.7 Hz), 3.94 (3H, s), 2.81 (3H, s).
  • 2
  • [ 868636-57-1 ]
  • [ 868636-58-2 ]
YieldReaction ConditionsOperation in experiment
100% With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; 21.3 STEP 3. Methvl 5-fluoro-2-methylnicotinate 1-oxide; To a cooled (0 °C) solution of methyl 5-fluoro-2-methyinicotinate (step 2,936 mg, 5.53 mmol) in dichloromethane (100 ml) was added 3-chlorobenzenecarboperoxoic acid (2.38 g, 13.8 mmol) and the reaction suspension was stirred overnight at room temperature. The reaction was quenched by the addition of sat. sodium thiosulfate solution and sat. sodium bicarbonate solution was added. The whole mixture was extracted with dichloromethane. The organic phase was dried over sodium sulfate and concentrated to afford 1.12 g (quant. ) of title compound: ¹H-NMR (CDCI3) No. 8.40-8.03 (1H, m), 7.52 (1 H, dd, J = 2.3, 7.7 Hz), 3.96 (3H, s), 2.73 (3H, s).
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 868636-57-1 ]

Fluorinated Building Blocks

Chemical Structure| 1211534-44-9

[ 1211534-44-9 ]

5-Fluoro-2-methylnicotinic acid

Similarity: 0.92

Chemical Structure| 1356110-37-6

[ 1356110-37-6 ]

Methyl 2-cyano-5-fluoronicotinate

Similarity: 0.91

Chemical Structure| 155702-14-0

[ 155702-14-0 ]

Dimethyl 5-fluoropyridine-2,3-dicarboxylate

Similarity: 0.90

Chemical Structure| 1253383-91-3

[ 1253383-91-3 ]

Methyl 5-Fluoro-6-methylnicotinate

Similarity: 0.89

Chemical Structure| 122252-67-9

[ 122252-67-9 ]

Methyl 4-(4-fluorophenyl)-2,6-dimethylnicotinate

Similarity: 0.86

Esters

Chemical Structure| 1356110-37-6

[ 1356110-37-6 ]

Methyl 2-cyano-5-fluoronicotinate

Similarity: 0.91

Chemical Structure| 155702-14-0

[ 155702-14-0 ]

Dimethyl 5-fluoropyridine-2,3-dicarboxylate

Similarity: 0.90

Chemical Structure| 1253383-91-3

[ 1253383-91-3 ]

Methyl 5-Fluoro-6-methylnicotinate

Similarity: 0.89

Chemical Structure| 122252-67-9

[ 122252-67-9 ]

Methyl 4-(4-fluorophenyl)-2,6-dimethylnicotinate

Similarity: 0.86

Chemical Structure| 455-70-9

[ 455-70-9 ]

Methyl 5-fluoro-3-pyridinecarboxylate

Similarity: 0.85

Related Parent Nucleus of
[ 868636-57-1 ]

Pyridines

Chemical Structure| 1211534-44-9

[ 1211534-44-9 ]

5-Fluoro-2-methylnicotinic acid

Similarity: 0.92

Chemical Structure| 1356110-37-6

[ 1356110-37-6 ]

Methyl 2-cyano-5-fluoronicotinate

Similarity: 0.91

Chemical Structure| 155702-14-0

[ 155702-14-0 ]

Dimethyl 5-fluoropyridine-2,3-dicarboxylate

Similarity: 0.90

Chemical Structure| 1253383-91-3

[ 1253383-91-3 ]

Methyl 5-Fluoro-6-methylnicotinate

Similarity: 0.89

Chemical Structure| 122252-67-9

[ 122252-67-9 ]

Methyl 4-(4-fluorophenyl)-2,6-dimethylnicotinate

Similarity: 0.86