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[ CAS No. 1017781-60-0 ] {[proInfo.proName]}

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Chemical Structure| 1017781-60-0
Chemical Structure| 1017781-60-0
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Product Details of [ 1017781-60-0 ]

CAS No. :1017781-60-0 MDL No. :MFCD09607696
Formula : C7H9BrN2OS Boiling Point : -
Linear Structure Formula :- InChI Key :XPFAGXZWVZAYCS-UHFFFAOYSA-N
M.W : 249.13 Pubchem ID :43811042
Synonyms :

Calculated chemistry of [ 1017781-60-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.54
TPSA : 53.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.296 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.382 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.14 mg/ml ; 0.00459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 1017781-60-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1017781-60-0 ]

* 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 [ 1017781-60-0 ]
  • Downstream synthetic route of [ 1017781-60-0 ]

[ 1017781-60-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 4175-77-3 ]
  • [ 1017781-60-0 ]
YieldReaction ConditionsOperation in experiment
89% at 50℃; for 16 h; Example 89: 2,2,2-Trifluoro-l-(2-morpholin-4-yl-thiazol-4-yl)ethanone; A solution of 2,4-dibromothiazole (500 mg, 2.06 mmol) in morpholine (4.0 mL, 22.3 mmol) was warmed at 500C in a sealed tube. After 16 hours, the mixture was cooled to room temperature, diluted with 20 mL of water and extracted with three 30 mL portions of diethyl ether. The combined organic layers was washed with five 30 mL portions of water, 30 mL of brine, dried over magnesium sulfate, filtered, and concentrated in vacuo. The residue was chromatographed over SiO2 using ethyl acetate in hexanes (0-30 percent gradient) to afford 458 mg (89percent) of4-(4-bromothiazol-2-yl)morpholine.
Reference: [1] Patent: WO2008/70507, 2008, A2, . Location in patent: Page/Page column 179
[2] Patent: WO2016/206101, 2016, A1, . Location in patent: Page/Page column 91; 92
[3] Chemical Biology and Drug Design, 2018, vol. 91, # 1, p. 172 - 180
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