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[ CAS No. 39989-43-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 39989-43-0
Chemical Structure| 39989-43-0
Structure of 39989-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39989-43-0 ]

CAS No. :39989-43-0 MDL No. :MFCD00052681
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :ICIJWOWQUHHETJ-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :457602
Synonyms :

Calculated chemistry of [ 39989-43-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.187 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.256 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 39989-43-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39989-43-0 ]

* 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 [ 39989-43-0 ]
  • Downstream synthetic route of [ 39989-43-0 ]

[ 39989-43-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 93033-57-9 ]
  • [ 39989-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 2
  • [ 10203-08-4 ]
  • [ 540-69-2 ]
  • [ 39989-43-0 ]
Reference: [1] Journal of the Karnatak University, 1957, vol. 2, p. 19,26
  • 3
  • [ 100-46-9 ]
  • [ 39989-43-0 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
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