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[ CAS No. 82554-18-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 82554-18-5
Chemical Structure| 82554-18-5
Chemical Structure| 82554-18-5
Structure of 82554-18-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82554-18-5 ]

CAS No. :82554-18-5 MDL No. :MFCD08669569
Formula : C4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :HXWDCGDBOAECIP-UHFFFAOYSA-N
M.W : 179.03 Pubchem ID :15576359
Synonyms :

Calculated chemistry of [ 82554-18-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.85
TPSA : 64.92 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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.111 mg/ml ; 0.000621 mol/l
Class : Soluble
Log S (Ali) : -3.95
Solubility : 0.0199 mg/ml ; 0.000111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.438 mg/ml ; 0.00245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 82554-18-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82554-18-5 ]

* 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.

  • Downstream synthetic route of [ 82554-18-5 ]

[ 82554-18-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 758-08-7 ]
  • [ 82554-18-5 ]
  • [ 145383-73-9 ]
  • 3
  • [ 82554-18-5 ]
  • [ 623-51-8 ]
  • [ 145383-77-3 ]
  • 4
  • [ 82554-18-5 ]
  • [ 67-63-0 ]
  • [ 908102-23-8 ]
  • 5
  • 2,4-dichloro-1,3-thiazole-5-carbaldehyde oxime [ No CAS ]
  • [ 82554-18-5 ]
  • 6
  • [ 110-91-8 ]
  • [ 82554-18-5 ]
  • [ 1202042-08-7 ]
YieldReaction ConditionsOperation in experiment
91% With N-ethyl-N,N-diisopropylamine; In ethanol; at 70.0℃; for 0.5h; Example 10: Synthesis of 4-[4-(2,4-dichlorophenyl)-5-(4H-l,2,4-triazol-3-ylH,3-thiazol- 2-yl]morpholine (Compound 1-1); MorpholineH2SO4 XXXVl xxxvii XXXVUl XXXX <n="63"/>[00208] Step 1: Synthesis of 4-chloro-2-morpholin-4-yl-l,3-thiazo-e-5-carbonitrile; [00209] <strong>[82554-18-5]2,4-dichloro-5-cyanothiazole</strong> (1.26 g, 0.00704 mol) and N,N-diisopropylethylamine (3.68 mL, 0.0211 mol) were dissolved in ethanol at 70 0C. Morpholine (0.614 mL, 0.0704 mol) was added to the hot solution and the mixture was stirred for 30 minutes, cooled down to rt, diluted with water (50 mL) and the formed precipitate was collected to give the title compound (1.55g, 91%). LCMS: (FA) ES+, 230. 1H NuMR (300MHz, J6-DMSO) delta: 3.71-3.67 (m, 4H), 3.52-3.48 (m, 4H).
  • 7
  • [ 82554-18-5 ]
  • [ 145383-72-8 ]
YieldReaction ConditionsOperation in experiment
69% With acetic acid; zinc; at 20.0℃;Inert atmosphere; [00268] 2,4-Dichloro-thiazole-5-carbonitrile (10.0 g, 55.86 mmol) was dissolved in acetic acid (100 mL) then treated with zinc powder (10.96 g, 167.57 mmol) and allowed to stir for 2 days under nitrogen at room temperature. A further 4 g of zinc was added followed by acetic acid (10 mL) and this was left to stir overnight. A further 2 g of zinc, followed by acetic acid (10 mL) was added and the mixture allowed to stir at room temperature for 48 h. The mixture was then filtered through celite, washing with methanol (300 mL) and the filtrate concentrated under reduced pressure. Ethyl acetate was added (150 mL) and the residue triturated to form an off-white solid. This was removed by filtration and washed with further EtOAc (100 mL). The filtrate was concentrated under reduced pressure to afford a brown oil which was purified by flash chromatography on silica gel, eluting with 0-20% EtOAc/cyclohexane to afford the title compound (5.57 g, 69%) as a white solid. LCMS: RT 3.18 min, Ml 145, Method (4LCMS1 ); NMR (400 MHz, DMSO-cf6) delta 9.45 (s, 1 H).
  • 8
  • [ 544-97-8 ]
  • [ 82554-18-5 ]
  • 4-chloro-2-methylthiazole-5-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In diethyl ether; toluene; at 40.0℃; for 4.0h; A mixture of <strong>[82554-18-5]2,4-dichlorothiazole-5-carbonitrile</strong> (1.00 g, 5.59 mmol), dimethylzinc (1M in Et20) (8.8 mL, 8.80 mmol), and Pd(dppf)C12CH2C12 (911 mg, 1.12 mmol) in toluene (30 mL) was stirred for 4 h at 40 C. The reaction was quenched by the addition of 20 mL of water. The resulting mixture was extracted with EtOAc (3 x 20 mL). The organic layers were combined, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. Purification by silica gel chromatography (eluting with 1:5 EtOAc/pet. ether) afforded 4-chloro-2-methylthiazole- 5-carbonitrile as a light yellow solid. MS: (ESI, m/z): 159 [M+H]t
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