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[ CAS No. 1984-06-1 ] {[proInfo.proName]}

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Chemical Structure| 1984-06-1
Chemical Structure| 1984-06-1
Structure of 1984-06-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1984-06-1 ]

CAS No. :1984-06-1 MDL No. :MFCD00058511
Formula : C8H15NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BYKRNSHANADUFY-UHFFFAOYSA-M
M.W : 166.19 Pubchem ID :23664772
Synonyms :
Octanoate sodium

Calculated chemistry of [ 1984-06-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.4
TPSA : 40.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.41
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.668 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0459 mg/ml ; 0.000276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.49 mg/ml ; 0.00899 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 1984-06-1 ]

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

Application In Synthesis of [ 1984-06-1 ]

* 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.

  • Downstream synthetic route of [ 1984-06-1 ]

[ 1984-06-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 125652-55-3 ]
  • [ 1984-06-1 ]
  • 1-butyl-3-methylpyridinium octanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% In water; at 40℃;Flow reactor; 0.2 g (0.001 mole) of <strong>[125652-55-3]1-butyl-3-methylpyridinium chloride</strong> was dissolved in 10 g of water, and 150 mul / min of sodium octanoate (0.001 mole) was dissolved in 10 g of water to make 150 mul / min. A microreactor controlled at 80 C was connected to a silander pump I sent it away. The solution passed through the microreactor was collected and concentrated under reduced pressure to obtain 1-butyl- To obtain 0.279 g (96%) of 3-methylpyridinium octanoate. The analysis results of the obtained ionic liquid are as follows
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