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[ CAS No. 1826-11-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1826-11-5
Chemical Structure| 1826-11-5
Chemical Structure| 1826-11-5
Structure of 1826-11-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1826-11-5 ]

CAS No. :1826-11-5 MDL No. :MFCD00272327
Formula : C9H7NS Boiling Point : -
Linear Structure Formula :- InChI Key :WYKHSBAVLOPISI-UHFFFAOYSA-N
M.W : 161.22 Pubchem ID :547494
Synonyms :

Calculated chemistry of [ 1826-11-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.55
TPSA : 41.13 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.0889 mg/ml ; 0.000551 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0828 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0256 mg/ml ; 0.000158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1826-11-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1826-11-5 ]

* 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 [ 1826-11-5 ]
  • Downstream synthetic route of [ 1826-11-5 ]

[ 1826-11-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1826-11-5 ]
  • [ 193017-26-4 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 2262
  • 2
  • [ 1826-11-5 ]
  • [ 3704-41-4 ]
YieldReaction ConditionsOperation in experiment
58.6% With sulfuric acid; nitric acid In water at 0℃; for 1 h; A solution of 2-phenyl thiazole (200mg, 1.24mmol) in cone, sulphuric acid (0.5ml) was cooled to O0C. The nitrating mixture (made up of 0.5ml of cone, nitric acid and 0.5ml of cone, sulfuric acid) was added dropwise and stirred at O0C for lhr. The reaction was quenched with ice water and basified with sodium hydroxide solution. The resultant precipitate was filtered and washed with water. Purification by column chromatography over silica gel using EtOAc/ pet ether gave 2-(4-nitrophenyl) thiazole (150mg, 58.6percent) as solid.
Reference: [1] Patent: WO2006/123145, 2006, A1, . Location in patent: Page/Page column 68
[2] Journal of the American Chemical Society, 1937, vol. 59, p. 2262
  • 3
  • [ 1826-11-5 ]
  • [ 141305-40-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 24, p. 5971 - 5975
[2] Chemical Communications, 2017, vol. 53, # 31, p. 4339 - 4341
[3] Patent: JP2018/118935, 2018, A,
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