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[ CAS No. 29094-61-9 ] {[proInfo.proName]}

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Chemical Structure| 29094-61-9
Chemical Structure| 29094-61-9
Structure of 29094-61-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29094-61-9 ]

CAS No. :29094-61-9 MDL No. :MFCD00072159
Formula : C21H27N5O4S Boiling Point : -
Linear Structure Formula :- InChI Key :ZJJXGWJIGJFDTL-UHFFFAOYSA-N
M.W : 445.54 Pubchem ID :3478
Synonyms :
K 4024;CP 28720;Ozidia;Minodiab;Melizide;Glydiazinamide;Minidiab;Glucotrol;TK 1320

Calculated chemistry of [ 29094-61-9 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.43
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 115.3
TPSA : 138.53 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.165 mg/ml ; 0.00037 mol/l
Class : Soluble
Log S (Ali) : -4.44
Solubility : 0.0161 mg/ml ; 0.0000361 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.66
Solubility : 0.0000975 mg/ml ; 0.000000219 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.33

Safety of [ 29094-61-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29094-61-9 ]

* 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.

  • Upstream synthesis route of [ 29094-61-9 ]
  • Downstream synthetic route of [ 29094-61-9 ]

[ 29094-61-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 201230-82-2 ]
  • [ 108-91-8 ]
  • [ 29094-61-9 ]
YieldReaction ConditionsOperation in experiment
85% With iron(III)-acetylacetonate In methanol at 20 - 30℃; for 6 h; The reaction bottle II compounds are point pen 3.77 g (10 mmol), methanol 20 ml, cyclohexylamine 1.29 g (13 mmol), Fe (acac)317. 6 Mg (0.05 mmol, 0.5percent), the system vacuum to -0.098 mpa, subsequently access CO gas to the atmospheric pressure, repeated 3 times, thermal insulation 20 - 30oC stirring reaction 6 h. After the reaction is finished, add 30 ml water dilution, for 2 N hydrochloric acid to adjust the pH=3 - 4, filtering, the filter cake is washed 10 ml * 2 times, 70 - 80oC blast drying to obtain the Glipizide 3.79 g, HPLC method for determining content of 98.8percent, yield 85percent.
Reference: [1] Patent: CN107434788, 2017, A, . Location in patent: Paragraph 0003
  • 2
  • [ 2015-16-9 ]
  • [ 41110-33-2 ]
  • [ 29094-61-9 ]
YieldReaction ConditionsOperation in experiment
84% With water; sodium methylate In methanol at 85℃; 4-(2-aminoethyl)-N-(cyclohexylcarbamoyl)benzenesulfonamide (25g, 0.076moles) and methyl 5-methylpyrazine-2-carboxylate (12.27g, 0.O8moles) were charged and mixed in a reaction vessel. Solution of sodium methoxide in methanol (33.17g, 0.l5moles) was added to the vessel. The mixture was stirred at 85°C for lhr and second lot of methyl 5-methylpyrazine-2-carboxylate (1. 17g, 0.OO7moles) and 25percent sodium methoxide solution (1.7g, 0.OO7moles) was added to the mass.After completion of reaction, the reaction mixture was cooled to 25°C to 35°C and water (125m1) was added to it. The mixture was acidified using diluted hydrochloric acid to precipitate out the solid. The solid obtained was filtered, washed with water (2x25m1) and dried to afford Glipizide (29g).Yield: 84percent Purity: 96.89percent
Reference: [1] Patent: WO2018/78657, 2018, A1, . Location in patent: Page/Page column 20; 21; 22
  • 3
  • [ 88-12-0 ]
  • [ 29094-61-9 ]
Reference: [1] Patent: US2012/171287, 2012, A1,
[2] Patent: EP2478919, 2012, A1,
  • 4
  • [ 35303-76-5 ]
  • [ 29094-61-9 ]
Reference: [1] Patent: WO2018/78657, 2018, A1,
  • 5
  • [ 258262-54-3 ]
  • [ 29094-61-9 ]
Reference: [1] Patent: WO2018/78657, 2018, A1,
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