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[ CAS No. 34957-73-8 ] {[proInfo.proName]}

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Chemical Structure| 34957-73-8
Chemical Structure| 34957-73-8
Structure of 34957-73-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 34957-73-8 ]

CAS No. :34957-73-8 MDL No. :MFCD00191518
Formula : C10H20O3 Boiling Point : -
Linear Structure Formula :CH3O2C(CH2)7CH2OH InChI Key :RIZOOQYPYGPBOC-UHFFFAOYSA-N
M.W : 188.26 Pubchem ID :292983
Synonyms :
Chemical Name :Methyl 9-hydroxynonanoate

Calculated chemistry of [ 34957-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 9
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.63
TPSA : 46.53 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.66 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -2.89
Solubility : 0.24 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.45 mg/ml ; 0.00239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.81

Safety of [ 34957-73-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273-P305+P351+P338 UN#:N/A
Hazard Statements:H319-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34957-73-8 ]

* 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 [ 34957-73-8 ]

[ 34957-73-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 3788-56-5 ]
  • [ 34957-73-8 ]
YieldReaction ConditionsOperation in experiment
46% With sulfuric acid; for 5.0h;Reflux; To a solution of <strong>[3788-56-5]9-hydroxynonanoic acid</strong> (2) (1.0 g, 5.74 mmol, 1.0 eq) in methanol (30 mL) was added sulfuric acid (1 mL). The reaction mixture was heated to reflux for 5 h. Then the mixture was concentrated under reduced pressure and the residue was diluted with water (15 mL) and ethyl acetate (10 mL). The aqueous layer was back-extracted with additional ethyl acetate (2 x 10 mL). The combined organic layers were washed with brine and dried over anhydrous Na2SC>4. The solvent was removed under reduced pressure and the crude was purified by column chromatography (PE/EA (petroleum ether/ethyl acetate) = 10: 1) to give methyl 9-hydroxynonanoate (3) (500 mg, 46%).
  • 2
  • [ 34957-73-8 ]
  • [ 3788-56-5 ]
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