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[ CAS No. 5744-56-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5744-56-9
Chemical Structure| 5744-56-9
Chemical Structure| 5744-56-9
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Product Details of [ 5744-56-9 ]

CAS No. :5744-56-9 MDL No. :MFCD00159636
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QRWZFUBHOQWUGH-UHFFFAOYSA-N
M.W :140.14 Pubchem ID :587721
Synonyms :

Calculated chemistry of [ 5744-56-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.41
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.32
Solubility : 6.68 mg/ml ; 0.0477 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 8.5 mg/ml ; 0.0606 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 41.3 mg/ml ; 0.294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 5744-56-9 ]

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

Application In Synthesis of [ 5744-56-9 ]

* 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 [ 5744-56-9 ]
  • Downstream synthetic route of [ 5744-56-9 ]

[ 5744-56-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 10250-59-6 ]
  • [ 5744-56-9 ]
YieldReaction ConditionsOperation in experiment
81%
Stage #1: at 0 - 20℃; for 18 h;
Stage #2: With hydrogenchloride In water at 0 - 20℃; for 25 h;
c. Synthesis of 1 ,3-dimethyl-pyrazole-5-carboxylic acid; 3,δ-dimethyl-pyrazole-δ-carboxylic acid methylester (5.14 Kg) is added to an aqueous solution of 20percent sodium hydroxide (10 L) at O0C. The reaction mixture is stirred at room temperature for 18 hours and cooled to O0C. Concentrated hydrochloric acid (4.2 L) is then added to the reaction mixture in over 7 hours. The resulting thick slurry is stirred at room temperature for 18 hours. The mixture is filtered, and the solids are washed with water (500 mL), and dried in a vacuum oven for 18 hours (700C and 26 mm Hg) to provide 3.8 Kg of 1 ,3- dimethyl-pyrazole-δ-carboxylic acid (81 percent yield with a purity of >97 percent by HPLC).
Reference: [1] Patent: WO2006/48761, 2006, A2, . Location in patent: Page/Page column 33
[2] Gazzetta Chimica Italiana, 1956, vol. 86, p. 797,808
  • 2
  • [ 5744-40-1 ]
  • [ 5744-56-9 ]
Reference: [1] Heterocyclic Communications, 2017, vol. 23, # 6, p. 455 - 460
[2] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
[3] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 15, p. 1819 - 1824
[4] Patent: WO2006/48761, 2006, A2, . Location in patent: Page/Page column 34
[5] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1121 - 1128
[6] Chemical Papers, 2017, vol. 71, # 11, p. 2053 - 2061
[7] European Journal of Medicinal Chemistry, 2018, vol. 149, p. 170 - 181
  • 3
  • [ 615-79-2 ]
  • [ 5744-56-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 15, p. 1819 - 1824
[2] Australian Journal of Chemistry, 1983, vol. 36, # 1, p. 135 - 147
[3] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1121 - 1128
[4] Chemical Papers, 2017, vol. 71, # 11, p. 2053 - 2061
[5] Heterocyclic Communications, 2017, vol. 23, # 6, p. 455 - 460
[6] European Journal of Medicinal Chemistry, 2018, vol. 149, p. 170 - 181
  • 4
  • [ 4027-57-0 ]
  • [ 5744-56-9 ]
Reference: [1] Patent: US5817829, 1998, A,
  • 5
  • [ 4027-57-0 ]
  • [ 5744-56-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 15, p. 1819 - 1824
[2] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1121 - 1128
  • 6
  • [ 694-48-4 ]
  • [ 5744-56-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 7
  • [ 696-22-0 ]
  • [ 80-48-8 ]
  • [ 5744-56-9 ]
Reference: [1] Chemische Berichte, 1926, vol. 59, p. 609
  • 8
  • [ 5744-56-9 ]
  • [ 852227-87-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4720 - 4744
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