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[ CAS No. 104-20-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-20-1
Chemical Structure| 104-20-1
Chemical Structure| 104-20-1
Structure of 104-20-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-20-1 ]

CAS No. :104-20-1 MDL No. :MFCD00008791
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :CH3C(O)CH2CH2C6H4OCH3 InChI Key :PCBSXBYCASFXTM-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :61007
Synonyms :
p-Methoxybenzylacetone
Chemical Name :4-(4-Methoxyphenyl)-2-butanone

Calculated chemistry of [ 104-20-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.52
TPSA : 26.3 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.852 mg/ml ; 0.00478 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.02 mg/ml ; 0.00574 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0383 mg/ml ; 0.000215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 104-20-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104-20-1 ]

* 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 [ 104-20-1 ]
  • Downstream synthetic route of [ 104-20-1 ]

[ 104-20-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 104-20-1 ]
  • [ 5471-51-2 ]
Reference: [1] Sci. Rep. Tohoku Univ., Ser. 1: Phys., Chem., Astron., vol. 7, p. 84
  • 2
  • [ 153993-00-1 ]
  • [ 104-20-1 ]
  • [ 4133-34-0 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 41, p. 6631 - 6634
[2] Journal of Organic Chemistry, 1998, vol. 63, # 9, p. 2867 - 2872
  • 3
  • [ 104-20-1 ]
  • [ 4133-34-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 9, p. 2867 - 2872
[2] Tetrahedron Letters, 1993, vol. 34, # 41, p. 6631 - 6634
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