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[ CAS No. 18967-42-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 18967-42-5
Chemical Structure| 18967-42-5
Structure of 18967-42-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18967-42-5 ]

CAS No. :18967-42-5 MDL No. :MFCD00041113
Formula : C8H5Cl2NS Boiling Point : -
Linear Structure Formula :- InChI Key :DPSSHXWTNIGVMQ-UHFFFAOYSA-N
M.W : 218.10 Pubchem ID :29350
Synonyms :

Calculated chemistry of [ 18967-42-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.4
TPSA : 44.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.96
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 4.43
Log Po/w (SILICOS-IT) : 5.07
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.00608 mg/ml ; 0.0000279 mol/l
Class : Moderately soluble
Log S (Ali) : -5.63
Solubility : 0.000509 mg/ml ; 0.00000234 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0126 mg/ml ; 0.0000578 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.86

Safety of [ 18967-42-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18967-42-5 ]

* 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 [ 18967-42-5 ]

[ 18967-42-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5555-51-1 ]
  • [ 18967-42-5 ]
  • N-<3,4-Dichlor-benzyl>-N'-<4-chlor-benzyloxy>-thioharnstoff [ No CAS ]
YieldReaction ConditionsOperation in experiment
In diethyl ether
  • 2
  • [ 1805-32-9 ]
  • [ 18967-42-5 ]
  • 3,4-Dichlor-benzyl-thiocarbamidsaeure-<3,4-dichlor-benzylester> [ No CAS ]
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