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[ CAS No. 34730-20-6 ] {[proInfo.proName]}

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Chemical Structure| 34730-20-6
Chemical Structure| 34730-20-6
Structure of 34730-20-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34730-20-6 ]

CAS No. :34730-20-6 MDL No. :MFCD00082791
Formula : C6H5ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :FKESGQASARHBDC-UHFFFAOYSA-N
M.W : 160.62 Pubchem ID :11105655
Synonyms :

Calculated chemistry of [ 34730-20-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.52
TPSA : 45.31 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.405 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.233 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.397 mg/ml ; 0.00247 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 34730-20-6 ]

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

Application In Synthesis of [ 34730-20-6 ]

* 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 [ 34730-20-6 ]
  • Downstream synthetic route of [ 34730-20-6 ]

[ 34730-20-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 88-15-3 ]
  • [ 34730-20-6 ]
YieldReaction ConditionsOperation in experiment
36%
Stage #1: With aluminum (III) chloride In chloroform for 0.5 h;
Stage #2: With chlorine In tetrachloromethane; chloroform at 25℃; for 12 h;
To a solution of 1-(2-thienyl)ethanone (5 g, 39.6 mmol) in CHCI3 (50 mL) at 0 C was added AICI3 (16 g, 0.119) portion-wise. After 30 min, a solution of Cl2 in CCI4 (0.4M) was added drop wise via addition funnel. The resulting solution warmed to 25 C over 12h, was partitioned between ice H2CVDCM. The organic fraction was washed with 1 N NaOH, dried over Na2SO4, concentrated and purified via column chromatography (silica, 0.5 EtOAc in hexanes) affording the title compound (2.3 g, 36percent) as a yellow oil: LC-MS (ES) m/z = 161 (M+H)+.
Reference: [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
[2] Patent: WO2007/76423, 2007, A2, . Location in patent: Page/Page column 141
[3] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
  • 2
  • [ 123418-66-6 ]
  • [ 34730-20-6 ]
YieldReaction ConditionsOperation in experiment
62% With palladium 10% on activated carbon; hydrogen; sodium acetate In ethanol at 20℃; for 3 h; Synthesis of 1-(4-chlorothiophen-2-yl)ethanone (28-3)
To a solution of 28-2 (3.20 mg, 13.36 mmol) in EtOH (70 mL) was added 10percent Pd/C (2.50 g) and AcONa (1.10 g, 13.36 mmol).
The reaction mixture was stirred under a hydrogen atmosphere at room temperature for 3 h, filtered, and the filtrate was concentrated.
The resultant residue was dissolved in EA (100 mL) washed with sat. NaHCO3 (40 mL) and brine (30 mL), dried over anhydrous Na2SO4, filtered, concentrated and purified by silica gel column chromatography (PE/EA=30/1 to 5/1) to afford 28-3 as a yellow oil (1.32 g, yield: 62percent).
Reference: [1] Patent: US9138427, 2015, B2, . Location in patent: Page/Page column 304-305
  • 3
  • [ 57681-59-1 ]
  • [ 34730-20-6 ]
Reference: [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
  • 4
  • [ 34730-20-6 ]
  • [ 59614-95-8 ]
Reference: [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
  • 5
  • [ 34730-20-6 ]
  • [ 123418-69-9 ]
Reference: [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
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