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[ CAS No. 3430-31-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 3430-31-7
Chemical Structure| 3430-31-7
Chemical Structure| 3430-31-7
Structure of 3430-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3430-31-7 ]

CAS No. :3430-31-7 MDL No. :MFCD00235164
Formula : C7H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :TUJVGHCSNXCAFE-UHFFFAOYSA-N
M.W : 186.05 Pubchem ID :603971
Synonyms :

Calculated chemistry of [ 3430-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.87
TPSA : 12.89 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.204 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.05 mg/ml ; 0.00562 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0415 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 3430-31-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1760
Hazard Statements:H315-H318-H335-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3430-31-7 ]

* 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 [ 3430-31-7 ]
  • Downstream synthetic route of [ 3430-31-7 ]

[ 3430-31-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 108-48-5 ]
  • [ 3430-31-7 ]
YieldReaction ConditionsOperation in experiment
49.2% at 65 - 75℃; for 15 h; Large scale 2,6-lutidine (5a) (115 kg, 1073.3 mol) was added into pre-chilled oleum (20-23percent, 1015 kg, 2276.7 mol) at 0 °C over a period of 4.5 h (temperature r6ached 14 °C during the addition). Bromine (88.18 kg, 1103.6 mol) was then added at 5-10 °C over a period of 1 h. The reaction mixture was slowly heated to 150 °C over a period of 12h. TLC analysis indicated about 40-50percent conversion to product and the formation of a dimer by-product (5percent). The reaction mixture was cooled to room temperature and then additional bromine (88.18 kg, 1103.6 mol) was added slowly. The reaction mixture was slowly heated to maintain a temperature of 65-75 °C over a period of 15h. TLC analysis indicated a 65-70 percent conversion to product and the formation of 5percent dimer by product. The reaction mixture was quenched by addition of water (500L) while maintaining the reaction temperature below 20 °C. The mixture was basified with 6.6 M NaOH (3800 L) while maintain the temperature at < 40 °C. EtOAc (220 L) was added and the mixture was stirred for 1 h then allowed to settle over a period of 2 h. The layers were separated and the aqueous layer was treated with NaOH (10 kg) in water (10 L) and extracted with EtOAc (160 L). The organic extracts were combined washed with brine (100 L), dried over Na2S04 (50.0 kg), filtered and the solvent was evaporated under atmospheric pressure. The residue was vacuum distilled and the desired product 3-bromo-2,6-dimethylpyridine (5b) was collected at 58-60 °C, 2 mmHg (98.45 kg, 49.2 percent) as a colorless liquid.
49.2%
Stage #1: With sulfuric acid; sulfur trioxide In neat (no solvent) at 0 - 14℃; for 4.5 h; Large scale
Stage #2: With bromine In neat (no solvent) at 5 - 150℃; for 28 h; Large scale
2,6-lutidine (le) (1 15 kg, 1073.3 mol) was added into pre-chilled Oleum (20-23percent, 1015 kg, 2276.7 mol) at 0 °C over a period of 4.5 h (temperature reached 14 °C during the addition). Bromine (88.18 kg, 1 103.6 mol) was then added at 5-10 °C over a period of 1 h. The reaction mixture was slowly heated to 150 °C over a period of 12 h. TLC analysis indicated about 40- 50percent conversion to product and the formation of a dimer by-product (5percent). The reaction mixture was cooled to room temperature and then additional bromine (88.18 kg, 1 103.6 mol) was added slowly. The reaction mixture was slowly heated to maintain a temperature of 65- 75 °C over a period of 15 h. TLC analysis indicated a 65-70 percent conversion to product and the formation of 5percent dimer by product. The reaction mixture was quenched by addition of water (500 L) while maintaining the reaction temperature below 20 °C. The mixture was basified with 6.6 M NaOH (3800 L) while maintain the temperature at < 40 °C. EtOAc (220 L) was added and the mixture was stirred for 1 h then allowed to settle over a period of 2 h. The layers were separated and the aqueous layer was treated with NaOH (10 kg) in water (10 L) and extracted with EtOAc (160 L). The organic extract were combined washed with brine (100 L), dried over Na2S04 (50.0 kg), filtered and the solvent was evaporated under atmospheric pressure. The residue was vacuum distilled and the desired product 3-Bromo- 2,6-dimethylpyridine (If) was collected at 58-60 °C, 2 mm/Hg (98.45 kg, 49.2 percent) as a colorless liquid.
Reference: [1] Bioorganic Chemistry, 2004, vol. 32, # 1, p. 13 - 25
[2] Patent: WO2016/29216, 2016, A2, . Location in patent: Page/Page column 83
[3] Patent: WO2018/81513, 2018, A1, . Location in patent: Page/Page column 64
[4] Angewandte Chemie - International Edition, 2016, vol. 55, # 44, p. 13744 - 13748[5] Angew. Chem., 2016, vol. 128, p. 13948 - 13952,5
  • 2
  • [ 108-48-5 ]
  • [ 3430-31-7 ]
  • [ 3430-34-0 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1988, vol. 28, # 2, p. 59 - 60
[2] Zeitschrift fuer Chemie (Stuttgart, Germany), 1988, vol. 28, # 2, p. 59 - 60
  • 3
  • [ 625-84-3 ]
  • [ 75-25-2 ]
  • [ 3430-31-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1900, vol. 30 I, p. 94
  • 4
  • [ 108-48-5 ]
  • [ 3430-31-7 ]
  • [ 3430-34-0 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1988, vol. 28, # 2, p. 59 - 60
[2] Zeitschrift fuer Chemie (Stuttgart, Germany), 1988, vol. 28, # 2, p. 59 - 60
  • 5
  • [ 3430-31-7 ]
  • [ 316808-11-4 ]
Reference: [1] Bioorganic Chemistry, 2004, vol. 32, # 1, p. 13 - 25
[2] Patent: WO2016/29216, 2016, A2,
[3] Patent: WO2018/81513, 2018, A1,
  • 6
  • [ 3430-31-7 ]
  • [ 73183-34-3 ]
  • [ 693774-10-6 ]
YieldReaction ConditionsOperation in experiment
9% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); potassium acetate In 1,4-dioxaneInert atmosphere; Reflux 3-bromo-2,6-dimethylpyridine(11 g, 59.1 mmol), 4,4,4′,4′,5,5,5′,5′-octamethyl-2,2′-bi(1,3,2dioxaborolane)(19.52 g, 77 mmol), Potassiumacetate (6.95 g, 70.9 mmol), Tris(dibenzylideneacetone)palladium(0) (1.082 g, 1.182 mmol) and 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl (1.939 g, 4.73 mmol) were charged into a reaction flask with 200 mL of dioxane. The mixture was degasssed withnitrogen, then was heated at reflux overnight. The reaction mixture was cooled to room temperature, then was diluted with 300 mL of water.This mixture was extracted two times with 300 mL ethyl acetate. The organics were combined and then washed with brine. The organics werecombined, were dried over magnesium sulfate, then were filtered and concentrated under vacuum. This crude residue was passed through asilica gel column using 120percentmethanol/DCM as the eluant yielding 2,6dimethyl3(4,4,5,5tetramethyl1,3,2dioxaborolan2yl)pyridine (1.2g, 5.15 mmol, 9percent yield).
Reference: [1] Patent: KR2015/83017, 2015, A, . Location in patent: Paragraph 0200; 0201
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