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[ CAS No. 75144-12-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 75144-12-6
Chemical Structure| 75144-12-6
Structure of 75144-12-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 75144-12-6 ]

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Product Details of [ 75144-12-6 ]

CAS No. :75144-12-6 MDL No. :MFCD01220371
Formula : C11H14Cl3NO Boiling Point : -
Linear Structure Formula :- InChI Key :PRRKQCKNKRZOPV-UHFFFAOYSA-N
M.W : 282.59 Pubchem ID :2876896
Synonyms :
Chemical Name :1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride

Calculated chemistry of [ 75144-12-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.94
TPSA : 20.31 ?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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0263 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble
Log S (Ali) : -3.97
Solubility : 0.0301 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.00885 mg/ml ; 0.0000313 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 75144-12-6 ]

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

Application In Synthesis of [ 75144-12-6 ]

* 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 [ 75144-12-6 ]

[ 75144-12-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 74-83-9 ]
  • [ 75144-12-6 ]
  • [ 95605-32-6 ]
  • 2
  • [ 75144-12-6 ]
  • 1-(3,4-dichlorophenyl)-3-dimethylamino-1-propanone hydrobromide [ No CAS ]
  • 3
  • [ 50-00-0 ]
  • [ 506-59-2 ]
  • [ 2642-63-9 ]
  • [ 75144-12-6 ]
  • 4
  • [ 79-19-6 ]
  • [ 75144-12-6 ]
  • 3-(3,4-Dichlorophenyl)-2-pyrazoline-1-thiocarboxamide [ No CAS ]
  • 5
  • [ 75144-12-6 ]
  • [ 50516-63-7 ]
  • 6
  • [ 75144-12-6 ]
  • [ 95605-29-1 ]
  • 7
  • [ 95-50-1 ]
  • [ 75144-12-6 ]
  • 8
  • [ 35857-66-0 ]
  • [ 124-40-3 ]
  • [ 75144-12-6 ]
YieldReaction ConditionsOperation in experiment
81.9% General procedure: A reaction mixture of the halogenated aralkyl-ketone (II) (0.1 mol) and the amine (VIII) (0.5 mol) as a starting material dissolved in anhydrous ethanol (100 mL) is reacted under reflux for 3 h. TLC (dichloromethane: methanol=20:1) indicates a complete consumption of the starting material (II). The solvent is concentrated down till dry. To the residue, dichloromethane (100 mL) and saturated NaCl solution (40 mL) are added, followed by a 20-min stirring. The organic phase is separated and washed with 5 wt % dilute HCl solution (30 mL). After dried over anhydrous MgSO4, the organic phase is filtered and then concentrated to give the crude product which is then dissolved in ethyl acetate (30 mL) and formed a hydrochloride by adding hydrochloric acid alcohol to the mixture. The intermediate (III) is thus obtained with a yield of 70-95% based on the intermediate (II).
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