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[ CAS No. 13578-51-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13578-51-3
Chemical Structure| 13578-51-3
Structure of 13578-51-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13578-51-3 ]

CAS No. :13578-51-3 MDL No. :MFCD00458591
Formula : C9H9N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :GFWABQNSSIQCLB-UHFFFAOYSA-N
M.W : 223.25 Pubchem ID :3505424
Synonyms :

Calculated chemistry of [ 13578-51-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.06
TPSA : 73.23 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.508 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.398 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.298 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 13578-51-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13578-51-3 ]

* 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 [ 13578-51-3 ]
  • Downstream synthetic route of [ 13578-51-3 ]

[ 13578-51-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 288-88-0 ]
  • [ 98-59-9 ]
  • [ 13578-51-3 ]
YieldReaction ConditionsOperation in experiment
83.7% With triethylamine In dichloromethane 1-(p-toluenesulfonyl)-1,2,4-triazole (10) 1,2,4-triazole (9.28 g) was suspended in dichloromethane (110 mL) dried over molecular sieves. Triethylamine (13.6 g) was added; the triazole dissolved after triethylamine addition. Tosylchloride (25.62 g;) was added to the reaction mixture over approx. 30 min. The reaction mixture was stirred overnight. Precipitated salt was filtered off. Filtrate was washed with water and dried with Na2SO4. The drying agent was filtered off and filtrate was evaporated on rotary evaporator. Cyclohexane (300 mL) was added to the residue and the mixture was allowed to crystallise overnight. Product was separated by filtration, washed with cyclohexane (50 mL), and dried in oven at 50° C. to give the title compound as white crystalline powder, 25.1 g (83.7percent of theoretical yield; m.p. 105-107° C.
Reference: [1] Carbohydrate Research, 2003, vol. 338, # 5, p. 451 - 453
[2] Journal of Organic Chemistry, 2010, vol. 75, # 8, p. 2722 - 2725
[3] Patent: US2008/76933, 2008, A1, . Location in patent: Page/Page column 3-5
[4] Patent: EP1258480, 2002, A1, . Location in patent: Page 37
[5] Journal of Chemical Research, 2016, vol. 40, # 2, p. 101 - 106
  • 2
  • [ 288-88-0 ]
  • [ 824-79-3 ]
  • [ 13578-51-3 ]
YieldReaction ConditionsOperation in experiment
55% With N-Bromosuccinimide In 1,4-dioxane at 25℃; for 12 h; General procedure: Azoles 1 (0.5 mmol), sodium sulfinate 2 (1.0 mmol) and NBS (0.5 mmol) were dissolved in 2 mL of 1,4-dioxane solvent. the reaction mixture was stirred at room temperature under air for 12 h. After the reaction, the resulting mixture was extracted with EtOAc. The combined organic phase was dried over anhydrous Na2SO4 and the solvent was then removed under vacuum. The residue was purified by flash column chromatography on silica gel (petroleumether/ethyl acetate, 3:1) to afford the corresponding product.
Reference: [1] Tetrahedron, 2017, vol. 73, # 17, p. 2504 - 2511
  • 3
  • [ 288-88-0 ]
  • [ 1576-35-8 ]
  • [ 13578-51-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 14, # 2, p. 590 - 597
  • 4
  • [ 18293-54-4 ]
  • [ 98-59-9 ]
  • [ 13578-51-3 ]
Reference: [1] Pharmaceutical Chemistry Journal, 2006, vol. 40, # 3, p. 145 - 148
  • 5
  • [ 288-88-0 ]
  • [ 30955-05-6 ]
  • [ 13578-51-3 ]
Reference: [1] Nucleosides and Nucleotides, 1997, vol. 16, # 7-9, p. 1067 - 1071
  • 6
  • [ 18293-54-4 ]
  • [ 98-59-9 ]
  • [ 75-77-4 ]
  • [ 13578-51-3 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 26, p. 321 - 326
  • 7
  • [ 98-59-9 ]
  • [ 13578-51-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 14, # 2, p. 590 - 597
  • 8
  • [ 13578-51-3 ]
  • [ 55052-24-9 ]
  • [ 348640-02-8 ]
  • [ 935466-64-1 ]
  • [ 1219601-43-0 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 8, p. 2722 - 2725
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