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[ CAS No. 627-42-9 ] {[proInfo.proName]}

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Chemical Structure| 627-42-9
Chemical Structure| 627-42-9
Structure of 627-42-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 627-42-9 ]

CAS No. :627-42-9 MDL No. :MFCD00000972
Formula : C3H7ClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :XTIGGAHUZJWQMD-UHFFFAOYSA-N
M.W : 94.54 Pubchem ID :12316
Synonyms :

Calculated chemistry of [ 627-42-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.42
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.72
Solubility : 18.2 mg/ml ; 0.192 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 34.3 mg/ml ; 0.363 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 4.28 mg/ml ; 0.0453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 627-42-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280 UN#:3271
Hazard Statements:H225-H302+H312+H332 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 627-42-9 ]

* 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 [ 627-42-9 ]

[ 627-42-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 269410-08-4 ]
  • [ 627-42-9 ]
  • [ 847818-71-7 ]
YieldReaction ConditionsOperation in experiment
100% With caesium carbonate; In N,N-dimethyl-formamide; at 160℃; for 0.5h;Microwave irradiation; 4-( 4,4,5,5-Tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1H-pyrazole (1 00 mg, 0.52mmol), 1-chloro-2-methoxyethane (0.056 mL, 0.62 mmol) and cesium carbonate (252mg, 0.73 mmol) in DMF (1 mL) were heated in microwave reactor at 160 °C for 30 min.The reaction mixture was concentrated under reduced pressure and purified by silica gelchromatography (ISCO, hexanes/ethyl acetate 0-100percent over 15 min) to isolate CompoundB162a (130 mg, 100percent yield). HPLC: RT = 1.0 min (LCMS Method M). MS (ES): m/z= 253.0 [M+H( 1H NMR (500MHz, CHLOROFORM-d) 8 8.04 (s, 1H), 7.83 (d,J=18.4 Hz, 1H), 4.37 (t, J=5.2 Hz, 1H), 3.78 (t, J=5.2 Hz, 1H), 3.38-3.31 (m, 2H), 2.98(s, 3H), 2.90 (s, 3H), 1.34 (s, 6H), 1.26 (s, 3H).
72% With caesium carbonate; In N,N-dimethyl-formamide; at 160℃; for 0.5h;microwave irradiation; 2-Chloroethyl methyl ether (0.050 ml, 0.63 mmol) was added to a stirred solution of 4- (4,4,5, 5-tetramethyl-[l,3,2]dioxaborolan-2-yl)-lH-pyrazole (5.0 g, 25.77 mmol) and cesium carbonate (12.59 g, 38.65 mmol) in DMF (27 ml). The mixture was stirred at 160 °C for 30 min. under microwave irradiation and then the solvent was evaporated in vacuo. The crude product was purified by flash column chromatography (silica; MeOH in DCM 2/98). The desired fractions were collected and evaporated in vacuo to yield intermediate 67 (4.6 g, 72percent) as a pale yellow oil.
72% With caesium carbonate; In N,N-dimethyl-formamide; at 160℃; for 0.5h;Microwave irradiation; Example A671-(2-Methoxy-ethyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole2-Chloroethyl methyl ether (0.050 ml, 0.63 mmol) was added to a stirred solution of 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole (5.0 g, 25.77 mmol) and cesium carbonate (12.59 g, 38.65 mmol) in DMF (27 ml).The mixture was stirred at 160° C. for 30 min. under microwave irradiation and then the solvent was evaporated in vacuo.The crude product was purified by flash column chromatography (silica; MeOH in DCM 2/98).The desired fractions were collected and evaporated in vacuo to yield intermediate 67 (4.6 g, 72percent) as a pale yellow oil.
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