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[ CAS No. 93-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 93-16-3
Chemical Structure| 93-16-3
Chemical Structure| 93-16-3
Structure of 93-16-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 93-16-3 ]

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Product Details of [ 93-16-3 ]

CAS No. :93-16-3 MDL No. :MFCD00009282
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :C6H6C3H4(OCH2)2 InChI Key :NNWHUJCUHAELCL-SNAWJCMRSA-N
M.W : 178.23 Pubchem ID :637776
Synonyms :
Chemical Name :1,2-Dimethoxy-4-Propenylbenzene

Calculated chemistry of [ 93-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.32
TPSA : 18.46 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) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.105 mg/ml ; 0.000588 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0608 mg/ml ; 0.000341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.133 mg/ml ; 0.000745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 93-16-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 93-16-3 ]

* 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 [ 93-16-3 ]
  • Downstream synthetic route of [ 93-16-3 ]

[ 93-16-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 93-16-3 ]
  • [ 776-99-8 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1533,1541
[2] Chemische Berichte, 1944, vol. 77/79, p. 85,87
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