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[ CAS No. 1841081-72-8 ] {[proInfo.proName]}

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Chemical Structure| 1841081-72-8
Chemical Structure| 1841081-72-8
Structure of 1841081-72-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1841081-72-8 ]

CAS No. :1841081-72-8 MDL No. :MFCD29044890
Formula : C16H24ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :YOWRIDDXDCHTLL-UHFFFAOYSA-N
M.W : 309.83 Pubchem ID :92042984
Synonyms :

Calculated chemistry of [ 1841081-72-8 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.26
TPSA : 39.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.139 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.304 mg/ml ; 0.000983 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00716 mg/ml ; 0.0000231 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.78

Safety of [ 1841081-72-8 ]

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 [ 1841081-72-8 ]

* 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 [ 1841081-72-8 ]

[ 1841081-72-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ CAS Unavailable ]
  • [ 1841081-72-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1-(2-ethoxyethyl)-2-piperidin-4-yl-1H-benzimidazole hydrochloride Stage #2: With sodium tetrahydroborate
  • 2
  • [ 2159846-17-8 ]
  • [ 1841081-72-8 ]
  • [ 1181267-38-8 ]
YieldReaction ConditionsOperation in experiment
88.2% Stage #1: 2-methyl-2-(4-(2-oxoethyl)phenyl)propionic acid methyl ester; 1-(2-ethoxyethyl)-2-piperidin-4-yl-1H-benzimidazole hydrochloride In methanol at 20℃; for 1h; Stage #2: With sodium tetrahydroborate; sodium hydroxide In methanol at 0 - 20℃; for 2h; 2 Example 2: 5-acetaldehyde phenyl tert-butyric acid methyl ester (220g) was dissolved in methanol (1.5L) and added in portions1- (2-ethoxy-ethyl) -2-piperidin-4-yl-1H-benzimidazole hydrochloride (340g),Stir at room temperature for 1 hour, cool to 0 ° C, add 10% sodium hydroxide in methanol (400 mL), and add sodium borohydride (76 g) in portions. After reacting at room temperature for 2 hours, concentrate in vacuo to remove most of the methanol. L) Dichloromethane (1.5L), extraction and separation, and the organic phase is concentrated in vacuo to give 4- [2- [1- (2-ethoxyethyl) benzimidazolyl] piperidyl] ethyl-phenyl Methyl tert-butyrate (421g), purity: 96.2%; yield: 88.2%.
  • 3
  • [ 202189-76-2 ]
  • [ 1841081-72-8 ]
  • [ 202189-77-3 ]
YieldReaction ConditionsOperation in experiment
With anhydrous sodium carbonate In ethanol
  • 4
  • [ 1181267-36-6 ]
  • [ 1841081-72-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride In water monomer
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