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[ CAS No. 611-14-3 ] {[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+
3d Animation Molecule Structure of 611-14-3
Chemical Structure| 611-14-3
Chemical Structure| 611-14-3
Structure of 611-14-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 611-14-3 ]

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Alternatived Products of [ 611-14-3 ]

Product Details of [ 611-14-3 ]

CAS No. :611-14-3 MDL No. :MFCD00009257
Formula : C9H12 Boiling Point : -
Linear Structure Formula :- InChI Key :HYFLWBNQFMXCPA-UHFFFAOYSA-N
M.W : 120.19 Pubchem ID :11903
Synonyms :

Calculated chemistry of [ 611-14-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.18
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 4.17
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.13

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.0697 mg/ml ; 0.00058 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.0734 mg/ml ; 0.000611 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0357 mg/ml ; 0.000297 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 611-14-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P301+P310-P331 UN#:3295
Hazard Statements:H225-H304 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 611-14-3 ]

* 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.

  • Upstream synthesis route of [ 611-14-3 ]
  • Downstream synthetic route of [ 611-14-3 ]

[ 611-14-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 611-14-3 ]
  • [ 767-90-8 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 34, p. 6919 - 6923
  • 2
  • [ 611-14-3 ]
  • [ 7287-82-3 ]
  • [ 767-90-8 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 21, p. 2119 - 2128
  • 3
  • [ 611-14-3 ]
  • [ 22927-13-5 ]
  • [ 767-90-8 ]
  • [ 7287-82-3 ]
  • [ 42070-90-6 ]
Reference: [1] ChemBioChem, 2017, vol. 18, # 21, p. 2119 - 2128
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