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[ CAS No. 107512-34-5 ] {[proInfo.proName]}

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Chemical Structure| 107512-34-5
Chemical Structure| 107512-34-5
Structure of 107512-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 107512-34-5 ]

CAS No. :107512-34-5 MDL No. :MFCD16610605
Formula : C7H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RYGXNMUVOHCPBF-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :10583046
Synonyms :

Calculated chemistry of [ 107512-34-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.7
TPSA : 22.12 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.687 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 1.83 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.114 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 107512-34-5 ]

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 [ 107512-34-5 ]

* 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.

  • Upstream synthesis route of [ 107512-34-5 ]
  • Downstream synthetic route of [ 107512-34-5 ]

[ 107512-34-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 76015-11-7 ]
  • [ 107512-34-5 ]
YieldReaction ConditionsOperation in experiment
96% at 90℃; for 18 h; Inert atmosphere 3-Methoxy-2-methyl-4(1H)-pyridone (27.8g, 0.2 mol) was added to phosphorus oxychloride (200 mL) and the resulting mixture was heated under nitrogen at 90 oC for 18 h. The homogeneousmixture was cooled to 20 oC and concentrated under reduced pressure.The residue was dissolved in ice-water. Adjustment of the solution to pH 12with 40percent sodium hydroxideresulted in a turbid suspension which was extracted with dichloromethane (3 x100 mL). The combined organic extracts were combined, washed with water.  After drying the extract with MgSO4,the DCM was removed by rotary evaporation to give the title product (30.2 g,96percent). 1H NMR (CDCl3)  d 8.14(d, 1H, J = 5.32 Hz), 7.17 (d, 1H, J = 5.10 Hz), 3.85 (s, 3H), 2.54 (s, 3H). m/z (ESI) 157.91 (M+ +1).
95.3%
Stage #1: at 60 - 70℃; for 10 h;
Stage #2: at 0 - 10℃; for 2 h;
In a four-necked flask equipped with a mechanical stirrer, a reflux condenser, and a thermometer,230 grams of phosphorus oxychloride, 27.8 grams of 3-methoxy-2-methyl-4-pyrone, stirring slowly heated to 60-70 ° C, heat 10h,Cooling to 0-10 ° C, adding 60 g DMF, stirring 2h, layered,The lower organic layer was collected to give Vilsmeier reagent.The upper layer was poured into 50 g of ice-water mixture and the hydrolysis temperature was controlled at -5-5 ° C.Stirring 1h hydrolysis is complete, with 30percent liquid alkali 20-30 adjust the pH to 12,Extracted with methylene chloride,Distillation gave the desired product4-Chloro-3-methoxy-2-methyl-4-pyridin 26.5 g,Using 3-methoxy-2-methyl-4-pyrone meter, mass yield of 95.3percent.
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 6, p. 1049 - 1057
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 9, p. 2808 - 2811
[3] Patent: CN103483248, 2016, B, . Location in patent: Paragraph 0034; 0035
[4] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
[5] Patent: US4738975, 1988, A,
[6] Patent: EP208452, 1991, B1,
  • 2
  • [ 53603-11-5 ]
  • [ 107512-34-5 ]
YieldReaction ConditionsOperation in experiment
97.97% With trichlorophosphate In 1,2-dichloro-ethane at 70 - 83℃; for 11 h; Large scale The preparation method of 2-methyl-3-methoxy-4-chloropyridine is performed according to the following steps: step 1, 13 kg of 2-methyl-3-methoxy-4H-pyridine was added to 60 kg of dichloroethane, Warm up and dissolve, Clarify the system solution;Step 2, At 70°C, 16 kg of phosphorus oxychloride are slowly added to the system of step 1 with stirring. Phosphorus oxychloride dropping rate was 3.2kg/h; Then it is kept at 83°C for 11h. Obtain the reaction solution;Step 3, The reaction solution was at 83°C. 0.095Mpa vacuum distillation, Recovery of dichloroethane spare, The cooling liquid is cooled down to 20°C after the vacuum distillation. Slowly add 60kg of ice water and mix well. Stirring at 35 ° C 2h hydrolysis;Step 4, After the hydrolysis of the feed solution was cooled to 5 °C, Add 35 ~ 55kg ammonia water, The pH of the feed solution is 7-9. Pour into the separatory funnel and let stand for 1~2h to collect the lower oil. The upper layer was extracted with 130 kg of dichloroethane and then incorporated into the collected oil. Dry with 1.2kg anhydrous sodium sulfate Suction filtration Dichloroethane is distilled off under reduced pressure. Brown liquid, That is 2-methyl-3-methoxy-4-chloropyridine.
Reference: [1] Patent: CN107973747, 2018, A, . Location in patent: Paragraph 0025-0059
  • 3
  • [ 118-71-8 ]
  • [ 107512-34-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
  • 4
  • [ 4780-14-7 ]
  • [ 107512-34-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
  • 5
  • [ 26395-26-6 ]
  • [ 107512-34-5 ]
Reference: [1] Heterocycles, 1990, vol. 30, # 2, p. 875 - 884
  • 6
  • [ 52605-96-6 ]
  • [ 107512-34-5 ]
Reference: [1] Heterocycles, 1990, vol. 30, # 2, p. 875 - 884
  • 7
  • [ 20928-63-6 ]
  • [ 107512-34-5 ]
Reference: [1] Heterocycles, 1990, vol. 30, # 2, p. 875 - 884
  • 8
  • [ 35392-65-5 ]
  • [ 215253-76-2 ]
  • [ 107512-34-5 ]
  • [ 129692-13-3 ]
Reference: [1] Heterocycles, 1990, vol. 30, # 2, p. 875 - 884
[2] Heterocycles, 1990, vol. 30, # 2, p. 875 - 884
  • 9
  • [ 107512-34-5 ]
  • [ 102625-64-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 6, p. 1049 - 1057
  • 10
  • [ 107512-34-5 ]
  • [ 107512-35-6 ]
Reference: [1] Patent: US4738975, 1988, A,
[2] Patent: EP208452, 1991, B1,
  • 11
  • [ 67-56-1 ]
  • [ 107512-34-5 ]
  • [ 107512-35-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4906 - 4916
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