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[ CAS No. 2040-05-3 ] {[proInfo.proName]}

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Chemical Structure| 2040-05-3
Chemical Structure| 2040-05-3
Structure of 2040-05-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2040-05-3 ]

CAS No. :2040-05-3 MDL No. :MFCD00016339
Formula : C8H6Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :HYBDSXBLGCQKRE-UHFFFAOYSA-N
M.W : 189.04 Pubchem ID :74877
Synonyms :

Calculated chemistry of [ 2040-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.66
TPSA : 17.07 ?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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.133 mg/ml ; 0.000706 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.251 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0204 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 2040-05-3 ]

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

Application In Synthesis of [ 2040-05-3 ]

* 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 [ 2040-05-3 ]

[ 2040-05-3 ] Synthesis Path-Downstream   1~10

  • 2
  • [ 917-64-6 ]
  • [ 1194-65-6 ]
  • [ 2040-05-3 ]
  • 3
  • [ 2040-05-3 ]
  • [ 33407-02-2 ]
  • 4
  • [ 2040-05-3 ]
  • [ 81547-71-9 ]
  • 5
  • [ 2040-05-3 ]
  • [ 78710-01-7 ]
  • 6
  • [ 2040-05-3 ]
  • [ 81547-77-5 ]
  • 7
  • [ 2040-05-3 ]
  • [ 81547-72-0 ]
YieldReaction ConditionsOperation in experiment
With bromine; In diethyl ether; at 0 - 20℃; 2-bromo-l-(2,6-dichlorophenyl)ethanoneBromine (0.818 mL) was added into a solution of l-(2,6-dichlorophenyl)ethanone (3 g) in diethyl ether (20 mL) at 0 °C dropwise. After the additon was complete, the reaction mixture was allowed to warm to room temperature, and stirred at this temperature for 2 hours. Solvent was removed in vacuo to afford 2-bromo-l-(2,6-dichlorophenyl)ethanone (4.2 g) as a yellow oil. MS(ES+) m/z 267 (MH+).
  • 9
  • [ 20082-66-0 ]
  • [ 75-36-5 ]
  • [ 2040-05-3 ]
  • 10
  • [ 2040-05-3 ]
  • [ 109-94-4 ]
  • 3-(2,6-Dichloro-phenyl)-3-oxo-propionaldehyde [ No CAS ]
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