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[ CAS No. 13230-80-3 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 13230-80-3
Chemical Structure| 13230-80-3
Chemical Structure| 13230-80-3
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Product Details of [ 13230-80-3 ]

CAS No. :13230-80-3 MDL No. :MFCD00040691
Formula : C10H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NCGMICUPYDDHPQ-UHFFFAOYSA-N
M.W : 197.66 Pubchem ID :222449
Synonyms :

Calculated chemistry of [ 13230-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.63
TPSA : 29.1 Ų

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.716 mg/ml ; 0.00362 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.991 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0274 mg/ml ; 0.000139 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13230-80-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:3261
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13230-80-3 ]

* 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 [ 13230-80-3 ]

[ 13230-80-3 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 13230-80-3 ]
  • chloro-acetic acid-[1-(4-nitro-phenyl)-ethylamide] [ No CAS ]
  • 6
  • [ 13230-80-3 ]
  • [ 824-79-3 ]
  • N-α-methylbenzyl-2-p-toluenesulfonylacetamide [ No CAS ]
  • 7
  • [ 17096-15-0 ]
  • [ 13230-80-3 ]
  • 1,1'-thiobis[2-(phenylethylamine-N-acetamide-α-oxy)]naphthalene [ No CAS ]
  • 8
  • [ 90299-85-7 ]
  • [ 13230-80-3 ]
  • [ 1000291-21-3 ]
  • 9
  • [ 859136-13-3 ]
  • [ 13230-80-3 ]
  • [ 1000291-25-7 ]
  • 10
  • [ 859136-15-5 ]
  • [ 13230-80-3 ]
  • [ 1000291-27-9 ]
  • 11
  • [ 1000291-29-1 ]
  • [ 13230-80-3 ]
  • [ 1000291-26-8 ]
  • 12
  • [ 13230-80-3 ]
  • [ 90327-19-8 ]
  • [ 1000291-19-9 ]
  • 13
  • [ 615-37-2 ]
  • [ 13230-80-3 ]
  • [ 78-94-4 ]
  • [ 1180656-65-8 ]
  • 14
  • [ 615-37-2 ]
  • [ 13230-80-3 ]
  • [ 292638-85-8 ]
  • methyl [8-methyl-3-oxo-2-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate [ No CAS ]
  • methyl [8-methyl-3-oxo-2-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate [ No CAS ]
  • 15
  • [ 1305180-15-7 ]
  • [ 13230-80-3 ]
  • [ 1305180-48-6 ]
  • 16
  • [ 593-71-5 ]
  • 1-phenylethylisocyanate [ No CAS ]
  • [ 13230-80-3 ]
YieldReaction ConditionsOperation in experiment
98% With methyllithium; lithium bromide; In diethyl ether; at -78℃; for 1.0h; General procedure: To a cooled (-78C) solution of isocyanate (1.0 equiv) in dry Et2O (1 M concentration) was added the dihalomethane derivative (1.5 equiv). After 2 min, an ethereal solution of 1.5 M MeLi-LiBr (1.25equiv) was added dropwise over 5 min. The resulting solution was stirred for the appropriate time (see Table 1 and Scheme 2) at that temperature. Sat. aq NH4Cl was added (2 mL/mmol substrate) and the cooling bath was removed, the mixture was stirred till it reached r.t., and then it was extracted with additional Et2O (2 × 5 mL) and washed with water (5 mL) and brine (10 mL). The organic phase was dried (anhyd Na2SO4), filtered, and the solvent removed under reduced pressure to give pure samples of haloacetamides.
  • 18
  • [ 13230-80-3 ]
  • 2-(4-benzylpiperidin-1-yl)-N-(1-phenylethyl)ethanamine [ No CAS ]
  • 19
  • [ 13230-80-3 ]
  • N-(2-(4-benzylpiperidin-1-yl)ethyl)-N-(1-phenylethyl)propionamide [ No CAS ]
  • 20
  • [ 31252-42-3 ]
  • [ 13230-80-3 ]
  • 2-(4-benzylpiperidin-1-yl)-N-(1-phenylethyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With potassium carbonate; In acetone; at 20℃; for 8.0h; General procedure: A mixture of intermediate 12a (10mmol) (12b-12k) and 4-benzyl piperidine (11.0mmol) in 100mL acetone was stirred at room temperature for 8h in the presence of potassium carbonate (30mmol). After the reaction was completed, it was quenched with water, and extracted with ethyl acetate; the mixture was washed three times with saturated brine and dried over anhydrous sodium sulfate. Distilling solvent under reduced pressure, the crude product was purified by silica gel chromatography (petroleum ether/EtOAc=1/1) to yield corresponding intermediates 13a-13k.
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