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[ CAS No. 31250-99-4 ] {[proInfo.proName]}

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Chemical Structure| 31250-99-4
Chemical Structure| 31250-99-4
Structure of 31250-99-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31250-99-4 ]

CAS No. :31250-99-4 MDL No. :MFCD00962178
Formula : C21H17N3 Boiling Point : -
Linear Structure Formula :- InChI Key :HAGYXNVNFOULKK-UHFFFAOYSA-N
M.W : 311.38 Pubchem ID :4638251
Synonyms :

Calculated chemistry of [ 31250-99-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.63
TPSA : 30.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.78
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.23
Solubility : 0.00185 mg/ml ; 0.00000593 mol/l
Class : Moderately soluble
Log S (Ali) : -5.16
Solubility : 0.00217 mg/ml ; 0.00000698 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.62
Solubility : 0.00000747 mg/ml ; 0.000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 31250-99-4 ]

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 [ 31250-99-4 ]

* 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 [ 31250-99-4 ]
  • Downstream synthetic route of [ 31250-99-4 ]

[ 31250-99-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 288-88-0 ]
  • [ 76-83-5 ]
  • [ 31250-99-4 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With triethylamine In N,N-dimethyl-formamide for 0.0833333 h;
j0185j Triethylamine (5.49 g, 54.30 mmol) is added to a solution of 1,2,4-triazole (3.0 g, 43.44 mmol) in DMF (50 mL) at rt. After stirring for 5 minutes, trityl chloride (12.11 g, 43.44 mmol) is added as a solid and the mixture is stirred overnight. The solvent is distilled off under reduced pressure and the crude is partitioned between dichloromethane (50 mL) and water (50 mL). The organic layer is separated and the aqueous layer is extracted with dichloromethane (3 x 50 mL). The combined organic layers are washed with water (3 x 40 mL). The organic layer is dried over Na2SO4 and concentrated under reduced pressure to afford the product 1-trytil-1H- 1,2,4-triazole (12.6 g, 93 percent). n-BuLi (4.5 mL, 11.24 mmol; 2.5 M solution in hexanes) is added to a solution of 1-trityl-1H-1,2,4-triazole (3.5 g, 11.24 mmol) in THF (120 mL) at -78°C and the solution is stirred for 45 mm. Bromine (1.76 g, 11.02 mmol) is added dropwise over a period of 5 minutes and the solution is stirred for 2 h allowed to warm to -20 °C and quenched by adding saturated NH4C1 solution (30 mL). The reaction mixture ias diluted with water (60 mL) and dichloromethane (40 mL). The organic layer is separated and the aqueous layer is extracted with CH2C12 (4 x 50 mL).The combined organic extract was dried over Na2SO4 and the solvent evaporated under reduced pressure to afford crude which is used as such for the next step (4.2 g, 95 percent). 7.09-7.16 (m, 6H), 7.27-7.40 (m, 9H), 7.86 (s, 1H).
Reference: [1] Patent: WO2014/159248, 2014, A1, . Location in patent: Paragraph 0185
[2] European Journal of Medicinal Chemistry, 2009, vol. 44, # 7, p. 3064 - 3067
[3] Tetrahedron, 1997, vol. 53, # 30, p. 10289 - 10312
[4] MedChemComm, 2014, vol. 5, # 1, p. 72 - 81
[5] Patent: US6620841, 2003, B1,
[6] Patent: EP1219607, 2002, A1,
[7] Heterocycles, 1985, vol. 23, # 11, p. 2895 - 2906
[8] Patent: US5393732, 1995, A,
  • 2
  • [ 288-88-0 ]
  • [ 76-83-5 ]
  • [ 136633-98-2 ]
  • [ 31250-99-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1991, vol. 110, # 9, p. 369 - 373
[2] Tetrahedron Letters, 2000, vol. 41, # 8, p. 1297 - 1301
  • 3
  • [ 31250-99-4 ]
  • [ 151899-62-6 ]
Reference: [1] Pesticide Science, 1997, vol. 50, # 4, p. 297 - 311
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