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[ CAS No. 28785-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28785-06-0
Chemical Structure| 28785-06-0
Structure of 28785-06-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28785-06-0 ]

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Product Details of [ 28785-06-0 ]

CAS No. :28785-06-0 MDL No. :MFCD00041870
Formula : C10H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :MAUCRURSQMOFGV-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :120047
Synonyms :

Calculated chemistry of [ 28785-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.41
TPSA : 17.07 ?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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.404 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.422 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0446 mg/ml ; 0.000301 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 28785-06-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28785-06-0 ]

* 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 [ 28785-06-0 ]

[ 28785-06-0 ] Synthesis Path-Downstream   1~12

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  • 8
  • [ 79-24-3 ]
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  • 1-((E)-2-Nitro-propenyl)-4-propyl-benzene [ No CAS ]
  • 9
  • [ 4106-66-5 ]
  • [ 28785-06-0 ]
  • Dibenzofuran-3-yl-[1-(4-propyl-phenyl)-meth-(E)-ylidene]-amine [ No CAS ]
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  • [ 79-37-8 ]
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  • 11
  • [ 141-82-2 ]
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  • [ 62718-61-0 ]
YieldReaction ConditionsOperation in experiment
In pyridine; at 80℃; for 2h; A 125 mL Ehrlenmayer flask equipped with a magnetic stirrer bar was charged with 7.76 g (47.8 mmol) of <strong>[28785-06-0]4-n-propylbenzaldehyde</strong>, 5.28 g (50.7 mmol) of malonic acid and 2.2 mL (2.2g, 27.2 mmol) of pyridine. The slurry was heated to 800C, at which temperature a clear yellow solution formed. After stirring for 2 hr, the reaction mixture was cooled to 25°C. The resulting solid was isolated by filtration, rinsing with water (2 X 30 mL) and 2: 1 methyl t-butyl ether (MTBE)/hexanes (2 X 30 mL). A total of 3.1 g of 4-n-Propylcinnamic acid was isolated.A 500 mL Parr shaker reaction vessel was charged with 3.10 g (15.2 mmol) of 4- n-Propylcinnamic acid, 20 mL of ethyl acetate and 10 mL of ethanol. This mixture was treated with 0.15 g of 10percent palladium on charcoal and placed under an atmosphere of 51 psig of hydrogen gas in a Parr shaker apparatus. A total of 14 psig of hydrogen was taken up in 16 hours. The reaction mixture was removed from the Parr shaker apparatus after dissipating the hydrogen gas, filtered through a Celite pad to remove the catalyst and concentrated to a white solid, 3-(4-n-Propylphenyl)propanoic acid (3.07 g). IH NMR <n="33"/>(d6-DMSO): delta 12.1, bs, IH (COOH); delta 7.09, d, 2H, (arylH's); delta 7.05, d, 2H (arylH's); delta 2.75, t, 2H, (CH2 beta to COOH); delta 2.47, m, 4H (CH2 alpha to COOH and CH2 alpha to aryl); delta 1.52, hex, 2H (CH2 beta to aryl); delta 0.85, t, 3H (CH3). 13C NMR (d6-DMS0): 173.76, 139.64, 138.01, 128.20, 128.02, 36.86, 35.28, 29.93, 24.11, 13.63.
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  • [ 4885-02-3 ]
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