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[ CAS No. 10578-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10578-75-3
Chemical Structure| 10578-75-3
Structure of 10578-75-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10578-75-3 ]

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Product Details of [ 10578-75-3 ]

CAS No. :10578-75-3 MDL No. :MFCD06411550
Formula : C9H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :AFQMWBUNDONXED-UHFFFAOYSA-N
M.W : 187.67 Pubchem ID :2794786
Synonyms :

Calculated chemistry of [ 10578-75-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.78
TPSA : 35.25 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.33 mg/ml ; 0.0071 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.86 mg/ml ; 0.00992 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.199 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 10578-75-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10578-75-3 ]

* 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 [ 10578-75-3 ]

[ 10578-75-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2002-24-6 ]
  • [ 100-44-7 ]
  • [ 10578-75-3 ]
YieldReaction ConditionsOperation in experiment
In toluene; Step 5 2-(Phenylmethoxy)-ethylamine hydrochloride Ethanolamine hydrochloride (20 g, 0.21 mol) in toluene (100 mL) was treated with sodium metal (pellets washed with hexane) (10.14 g, 0.44 mL). The reaction was refluxed until the sodium metal was no longer present. The mixture was cooled and benzyl chloride (24.17 mL, 0.21 mmol) was added, the reaction was stirred at room temperature overnight. The reaction mixture was filtered and the solid washed with toluene. The filtrate was cooled to 0 C. and HCl gas was bubbled in for 10 minutes. A white precipitate was obtained and filtered. The solid was recrystallized using 70 mL of isopropyl alcohol (10.4 g, 0.056 mol); MS-CI 188 (m+1).
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