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[ CAS No. 31163-12-9 ] {[proInfo.proName]}

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Chemical Structure| 31163-12-9
Chemical Structure| 31163-12-9
Structure of 31163-12-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 31163-12-9 ]

CAS No. :31163-12-9 MDL No. :MFCD11616141
Formula : C9H10ClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CRQYVOKBIGDOGA-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :46221418
Synonyms :

Calculated chemistry of [ 31163-12-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.3
TPSA : 39.19 ?2

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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.353 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.254 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0611 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 31163-12-9 ]

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

Application In Synthesis of [ 31163-12-9 ]

* 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 [ 31163-12-9 ]

[ 31163-12-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3424-43-9 ]
  • [ 31163-12-9 ]
YieldReaction ConditionsOperation in experiment
94.7% As shown in step 8-i of Scheme 8, according to the procedure of International Patent Application Publication No. WO2006/095159, a mixture of ethyl 2-methyl-6-oxo- 1 ,6- dihydropyridine-3-carboxylate (5.92 g, 32.6 mmol) in phosphorous oxychloride (45 mL) was heated at 90C for 1 hour. After cooling, the reaction mixture was concentrated under reduced pressure and ice water was added to the residue, followed by addition 28% ammonium hydroxide to adjust the pH to 7. The resulting white solid was collected by filtration, washed with ice water, and dried under high vacuum to give ethyl 6-chloro-2- methylnicotinate (Compound 2027, 6.18 g, 94.7% yield): ESMS (M+l) 200.19; 1H NMR (CDCls) δ 8.18 (d, J = 8.2 Hz, 1H), 7.27 (d, J = 8.2 Hz, 1H), 4.40 (q, J = 7.1 Hz, 2H), 2.84 (s, 3H), 1.42 (t, J = 7.4, 3H).
81% With trichlorophosphate;Heating / reflux; Ethyl 2-methyl-6-oxo-l,6-dihydropyridine-3-carboxylate (Method 2; 2.281g, 12.60mmol) and phosphorus oxychloride (50ml) were heated under reflux overnight. The oil obtained on evaporation of solvent was poured onto ice and solution neutralised with aq NH3. The resulting precipitate was filtered off, washed with water and air-dried, to give the title compound as a solid (2.32g, 81%). NMR (400MHz): 1.33 (t, 3H), 2.70 (s, 3H), 4.33 (q, 2H), 7.49 (d, IH), 8.21 (d, IH); m/z 200-202.
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