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[ CAS No. 120-11-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 120-11-6
Chemical Structure| 120-11-6
Structure of 120-11-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 120-11-6 ]

CAS No. :120-11-6 MDL No. :MFCD00026985
Formula : C17H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YKSSSKBJDZDZTD-XVNBXDOJSA-N
M.W : 254.32 Pubchem ID :764139
Synonyms :

Calculated chemistry of [ 120-11-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.81
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.38
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.62
Log Po/w (SILICOS-IT) : 4.48
Consensus Log Po/w : 3.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0175 mg/ml ; 0.0000688 mol/l
Class : Moderately soluble
Log S (Ali) : -4.23
Solubility : 0.0148 mg/ml ; 0.0000582 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.67
Solubility : 0.000545 mg/ml ; 0.00000214 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 120-11-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120-11-6 ]

* 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 [ 120-11-6 ]
  • Downstream synthetic route of [ 120-11-6 ]

[ 120-11-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 97-54-1 ]
  • [ 100-39-0 ]
  • [ 120-11-6 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 3, p. 1367 - 1370
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