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[ CAS No. 15840-96-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 15840-96-7
Chemical Structure| 15840-96-7
Chemical Structure| 15840-96-7
Structure of 15840-96-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15840-96-7 ]

CAS No. :15840-96-7 MDL No. :MFCD20528371
Formula : C13H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VJCWGXGMXAVKJU-UHFFFAOYSA-N
M.W : 210.31 Pubchem ID :85137
Synonyms :

Calculated chemistry of [ 15840-96-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.66
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0709 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (Ali) : -4.26
Solubility : 0.0114 mg/ml ; 0.0000544 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.748 mg/ml ; 0.00356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.17

Safety of [ 15840-96-7 ]

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

Application In Synthesis of [ 15840-96-7 ]

* 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 [ 15840-96-7 ]

[ 15840-96-7 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 93-99-2 ]
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  • [ 4904-55-6 ]
  • [ 92-51-3 ]
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  • 5
  • [ 4904-55-6 ]
  • [ 84210-61-7 ]
  • [ 92-51-3 ]
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  • [ 96009-79-9 ]
  • 7
  • [ 117508-82-4 ]
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  • [ 96009-79-9 ]
  • [ 117508-84-6 ]
  • 8
  • [ 89611-19-8 ]
  • [ 108-93-0 ]
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  • 9
  • [ 93-99-2 ]
  • Raney nickel [ No CAS ]
  • [ 15840-96-7 ]
  • 10
  • [ 56-23-5 ]
  • [ 4904-55-6 ]
  • [ 124-38-9 ]
  • [ 542-18-7 ]
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  • 12
  • [ 111-87-5 ]
  • [ 108-93-0 ]
  • [ 98-89-5 ]
  • [ 15840-96-7 ]
  • [ 89611-20-1 ]
  • 13
  • [ 204579-11-3 ]
  • [ 108-93-0 ]
  • [ 15840-96-7 ]
  • 2,4,6-trichloro-benzoic acid cyclohexyl ester [ No CAS ]
  • 14
  • [ 201230-82-2 ]
  • [ 108-93-0 ]
  • [ 15840-96-7 ]
  • [ 98-89-5 ]
  • 15
  • [ 98-89-5 ]
  • Nα-Fmoc-Nim-tert-butyloxycarbonyl-L-tryptophan 4-hydroxymethylphenoxy resin [ No CAS ]
  • [ 15840-96-7 ]
  • 16
  • [ 201230-82-2 ]
  • [ 110-83-8 ]
  • [ 108-93-0 ]
  • [ 15840-96-7 ]
  • 17
  • [ 2043-61-0 ]
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  • 18
  • [ 119-60-8 ]
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  • 19
  • [ 110-83-8 ]
  • [ 98-89-5 ]
  • [ 15840-96-7 ]
  • 21
  • [ 50-00-0 ]
  • [ 110-82-7 ]
  • [ 201230-82-2 ]
  • [ 15840-96-7 ]
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