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[ CAS No. 4136-95-2 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 4136-95-2
Chemical Structure| 4136-95-2
Chemical Structure| 4136-95-2
Structure of 4136-95-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4136-95-2 ]

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Product Details of [ 4136-95-2 ]

CAS No. :4136-95-2 MDL No. :MFCD00075323
Formula : C7H2Cl4O Boiling Point : -
Linear Structure Formula :- InChI Key :OZGSEIVTQLXWRO-UHFFFAOYSA-N
M.W : 243.90 Pubchem ID :2733703
Synonyms :

Calculated chemistry of [ 4136-95-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.66
TPSA : 17.07 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) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 4.31
Log Po/w (WLOGP) : 4.03
Log Po/w (MLOGP) : 3.76
Log Po/w (SILICOS-IT) : 4.28
Consensus Log Po/w : 3.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.37
Solubility : 0.0104 mg/ml ; 0.0000425 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0101 mg/ml ; 0.0000415 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00373 mg/ml ; 0.0000153 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.41

Safety of [ 4136-95-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4136-95-2 ]

* 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 [ 4136-95-2 ]
  • Downstream synthetic route of [ 4136-95-2 ]

[ 4136-95-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 50-43-1 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 4380,4382
[2] Journal of the Chemical Society, 1894, vol. 65, p. 1030
[3] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 1989 - 1993
[4] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 2, p. 171 - 175
[5] Patent: US2010/317643, 2010, A1, . Location in patent: Page/Page column 100
[6] Patent: WO2013/72300, 2013, A1, . Location in patent: Page/Page column 123
[7] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 20, p. 5513 - 5521
  • 2
  • [ 135340-78-2 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 3
  • [ 135340-79-3 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 4
  • [ 135340-80-6 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 5
  • [ 615-65-6 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 6
  • [ 6575-05-9 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 4380,4382
  • 7
  • [ 135365-02-5 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
  • 8
  • [ 135340-36-2 ]
  • [ 4136-95-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2843 - 2852
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