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[ CAS No. 141-12-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 141-12-8
Chemical Structure| 141-12-8
Structure of 141-12-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 141-12-8 ]

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Product Details of [ 141-12-8 ]

CAS No. :141-12-8 MDL No. :MFCD00063205
Formula : C12H20O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HIGQPQRQIQDZMP-FLIBITNWSA-N
M.W : 196.29 Pubchem ID :1549025
Synonyms :
Chemical Name :(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate

Calculated chemistry of [ 141-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.58
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.13
TPSA : 26.3 ?2

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) : -4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 4.04
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.95
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.122 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.00993 mg/ml ; 0.0000506 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.597 mg/ml ; 0.00304 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 141-12-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3082
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 141-12-8 ]

* 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 [ 141-12-8 ]

[ 141-12-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 115-95-7 ]
  • [ 78-70-6 ]
  • [ 106-25-2 ]
  • [ 106-24-1 ]
  • [ 141-12-8 ]
  • [ 105-87-3 ]
  • [ 98-55-5 ]
  • 2
  • [ 106-25-2 ]
  • [ 64-19-7 ]
  • [ 141-12-8 ]
  • [ 586-62-9 ]
  • [ 98-55-5 ]
  • [ 138-86-3 ]
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