96.0%(GC)| A1453651|Formula:C12H22O2|Molecular Weight:198.301950000+ products instock " />

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[ CAS No. 111-81-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 111-81-9
Chemical Structure| 111-81-9
Structure of 111-81-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 111-81-9 ]

Related Doc. of [ 111-81-9 ]

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Product Details of [ 111-81-9 ]

CAS No. :111-81-9 MDL No. :MFCD00016689
Formula : C12H22O2 Boiling Point : -
Linear Structure Formula :CH2CHCH2CH2CH2CH2CH2CH2CH2CH2COOCH3 InChI Key :KISVAASFGZJBCY-UHFFFAOYSA-N
M.W : 198.30 Pubchem ID :8138
Synonyms :

Calculated chemistry of [ 111-81-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.61
TPSA : 26.3 ?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) : -4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0641 mg/ml ; 0.000323 mol/l
Class : Soluble
Log S (Ali) : -5.18
Solubility : 0.00132 mg/ml ; 0.00000664 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0449 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.04

Safety of [ 111-81-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 111-81-9 ]

* 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 [ 111-81-9 ]

[ 111-81-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 111-81-9 ]
  • [ 1186-73-8 ]
  • [ 1472-87-3 ]
  • 2
  • [ 172222-30-9 ]
  • [ 111-81-9 ]
  • first generation Grubbs catalyst [ No CAS ]
  • ((C6H11)3P)2RuCl2(CH(CH2)8CO2CH3) [ No CAS ]
  • 3
  • [ 106-86-5 ]
  • [ 111-81-9 ]
  • octakis(dimethylsiloxy)octasilsesquioxane [ No CAS ]
  • C96H192O32Si16 [ No CAS ]
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