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[ CAS No. 118336-86-0 ] {[proInfo.proName]}

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HazMat Fee +

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 118336-86-0
Chemical Structure| 118336-86-0
Chemical Structure| 118336-86-0
Structure of 118336-86-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118336-86-0 ]

CAS No. :118336-86-0 MDL No. :MFCD00043136
Formula : C7H13ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GFTDGDAKGDUYGO-UHFFFAOYSA-N
M.W : 164.63 Pubchem ID :5163683
Synonyms :

Calculated chemistry of [ 118336-86-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.61
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.53 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 4.9 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.07 mg/ml ; 0.0065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 118336-86-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2810
Hazard Statements:H227-H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118336-86-0 ]

* 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 [ 118336-86-0 ]
  • Downstream synthetic route of [ 118336-86-0 ]

[ 118336-86-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20074-80-0 ]
  • [ 107-21-1 ]
  • [ 118336-86-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
  • 2
  • [ 194920-87-1 ]
  • [ 118336-86-0 ]
Reference: [1] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
[2] Tetrahedron, 1997, vol. 53, # 31, p. 10883 - 10898
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