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[ CAS No. 942-06-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 942-06-3
Chemical Structure| 942-06-3
Structure of 942-06-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 942-06-3 ]

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Product Details of [ 942-06-3 ]

CAS No. :942-06-3 MDL No. :MFCD00075034
Formula : C8H2Cl2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ULSOWUBMELTORB-UHFFFAOYSA-N
M.W : 217.01 Pubchem ID :70334
Synonyms :

Calculated chemistry of [ 942-06-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.21
TPSA : 43.37 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.16 mg/ml ; 0.000735 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.169 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0427 mg/ml ; 0.000197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 942-06-3 ]

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

Application In Synthesis of [ 942-06-3 ]

* 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 [ 942-06-3 ]

[ 942-06-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 942-06-3 ]
  • [ 878207-28-4 ]
  • 2
  • [ 942-06-3 ]
  • [ 89-20-3 ]
YieldReaction ConditionsOperation in experiment
95% With aq. NaOH; zinc; EXAMPLE 6 Preparation of 4-Chlorophthalic Acid from 4,5-Dichlorophthalic Anhydride A 10 mL flask equipped with a condenser and a magnetic stirrer was chagged with 0.2 g 4,5-dichlorophthalic anhydride, 0.28 g of zinc dust, and 2 mL of 10% aq. NaOH. The reaction mixture was heated with stirring at a bath temperature of 93-108 C. for 8.7 h. The reaction mixture was then acidified with hydrochloric acid and extracted with ethyl acetate. Analysis of the extract indicated a 95% yield (gc area%) of 4-chlorophthalic acid, at 86% conversion. The retention time of the peak was identical with that of an authentic sample.
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