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[ CAS No. 13575-75-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13575-75-2
Chemical Structure| 13575-75-2
Structure of 13575-75-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13575-75-2 ]

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Product Details of [ 13575-75-2 ]

CAS No. :13575-75-2 MDL No. :MFCD00134100
Formula : C12H14O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YNNJHKOXXBIJKK-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :266816
Synonyms :
Chemical Name :6,7-Dimethoxy-3,4-dihydronaphthalen-1(2H)-one

Calculated chemistry of [ 13575-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.28
TPSA : 35.53 ?2

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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.626 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.962 mg/ml ; 0.00466 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0454 mg/ml ; 0.00022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 13575-75-2 ]

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

Application In Synthesis of [ 13575-75-2 ]

* 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.

  • Downstream synthetic route of [ 13575-75-2 ]

[ 13575-75-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2243-58-5 ]
  • [ 13575-75-2 ]
  • 9,10-dimethoxy-12,13-dihydro-7<i>H</i>-dibenzo[<i>a,g</i>]carbazole [ No CAS ]
  • 2
  • [ 3929-47-3 ]
  • [ 13575-75-2 ]
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