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[ CAS No. 17626-75-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 17626-75-4
Chemical Structure| 17626-75-4
Structure of 17626-75-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17626-75-4 ]

CAS No. :17626-75-4 MDL No. :MFCD00053154
Formula : C6H9NS Boiling Point : No data available
Linear Structure Formula :- InChI Key :CMOIEFFAOUQJPS-UHFFFAOYSA-N
M.W : 127.21 Pubchem ID :87198
Synonyms :

Calculated chemistry of [ 17626-75-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.69
TPSA : 41.13 ?2

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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.779 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.421 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.451 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 17626-75-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 17626-75-4 ]

* 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.

  • Downstream synthetic route of [ 17626-75-4 ]

[ 17626-75-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 17626-75-4 ]
  • [ 766-84-7 ]
  • 3-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
  • 2
  • [ 17626-75-4 ]
  • [ 89-98-5 ]
  • 2-(2-propylthiazol-5-yl)benzaldehyde [ No CAS ]
  • 3
  • [ 17626-75-4 ]
  • [ 88-16-4 ]
  • 2-propyl-5-(2-(trifluoromethyl)phenyl)thiazole [ No CAS ]
  • 4
  • [ 17626-75-4 ]
  • [ 873-32-5 ]
  • 2-(2-propylthiazol-5-yl)benzonitrile [ No CAS ]
  • 5
  • [ 17626-75-4 ]
  • [ 99-91-2 ]
  • 1-[4-(2-propylthiazol-5-yl)phenyl]ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With trans-dichloro-bis[1-(3-methoxybenzyl)-3-(4-chloro- benzyl)benzimidazol-2-ylidene]palladium; potassium acetate; In N,N-dimethyl acetamide; at 150℃; for 20h;Inert atmosphere; Schlenk technique;Catalytic behavior; General procedure: An oven dried 10mL Schlenk tube was charged with palladium(II)-NHC complex (0.01mmol), thiazole derivative, (<strong>[17626-75-4]2-n-propylthiazole</strong> or 4,5-dimethylthiazole), (2.0mmol), aryl bromide derivative, (bromobenzene, 4-bromotoluene, 4-bromoanisole, 4-bromobenzaldehyde or 4-bromoacetophenone), (1.0mmol), KOAc (2.0mmol), and DMAc (2mL) under argon. The Schlenk tube was placed in a preheated oil bath at 150C, and the reaction mixture was stirred for 1h. Completion of the reaction, the solvent was removed under vacuum and the residue was charged directly onto a micro silica gel column. The products were eluted by using n-pentane/diethyl ether mixture (4:1, v/v). The chemical characterizations of the products were made by NMR. The conversions were based on the aryl halide by GC and GC-MS.
  • 6
  • [ 17626-75-4 ]
  • [ 1126-46-1 ]
  • methyl 4-(2-propylthiazol-5-yl)benzoate [ No CAS ]
  • 7
  • [ 17626-75-4 ]
  • [ 98-56-6 ]
  • 5-[4-(trifluoromethyl)phenyl]-2-propylthiazole [ No CAS ]
  • 9
  • [ 17626-75-4 ]
  • [ 100-00-5 ]
  • 2-(4-nitrophenyl)-5-n-propylthiazole [ No CAS ]
  • 10
  • [ 17626-75-4 ]
  • [ 104-88-1 ]
  • 4-(2-propylthiazol-5-yl)benzaldehyde [ No CAS ]
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