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[ CAS No. 91085-56-2 ] {[proInfo.proName]}

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Chemical Structure| 91085-56-2
Chemical Structure| 91085-56-2
Structure of 91085-56-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91085-56-2 ]

CAS No. :91085-56-2 MDL No. :MFCD00221467
Formula : C9H8Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRLNLVFPSMDPLU-UHFFFAOYSA-N
M.W : 219.06 Pubchem ID :2736404
Synonyms :

Calculated chemistry of [ 91085-56-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.55
TPSA : 26.3 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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0268 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0101 mg/ml ; 0.000046 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0167 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.68

Safety of [ 91085-56-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 91085-56-2 ]

* 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 [ 91085-56-2 ]
  • Downstream synthetic route of [ 91085-56-2 ]

[ 91085-56-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91085-56-2 ]
  • [ 141-78-6 ]
  • [ 172168-01-3 ]
YieldReaction ConditionsOperation in experiment
92% With sodium hydride In tetrahydrofuranInert atmosphere; Reflux Ethyl 3,5-dichlorobenzoate (5 g, 22.8 mmol) and sodium hydride (1.10 g, 27.4 mmol) were dissolved in 35 mL THF under N2. Then the solution was added 7.8 mL ethyl acetate slowly at room temperature and refluxed overnight. The solvent was removed under reduced pressure. The residue was extracted with ethyl acetate, washed with water and brine, and dried over Na2SO4. Flash column chromatography gave 5.5 g (92percent) of 3-(3,5-dichlorophenyl)-3-oxopropanoate 5 as orange oil. 1H NMR (400 MHz, DMSO-d6) δ 7.98-7.91 (m, 3H), 4.27 (s, 2H), 4.12 (q, J = 7.1 Hz, 2H), 1.18 (t, J = 7.1 Hz, 3H). MS (ESI, m/z): 262.0 [M+H]+.
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 12, p. 2852 - 2863
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