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[ CAS No. 71486-53-8 ] {[proInfo.proName]}

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Chemical Structure| 71486-53-8
Chemical Structure| 71486-53-8
Structure of 71486-53-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 71486-53-8 ]

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Product Details of [ 71486-53-8 ]

CAS No. :71486-53-8 MDL No. :MFCD00012769
Formula : C7H12ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMAACQILAGCQPR-UHFFFAOYSA-N
M.W : 193.63 Pubchem ID :2724028
Synonyms :
Chemical Name :Methyl 4-oxopiperidine-3-carboxylate hydrochloride

Calculated chemistry of [ 71486-53-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.7
TPSA : 55.4 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : -3.93
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : -0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 18.7 mg/ml ; 0.0965 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 24.9 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 17.6 mg/ml ; 0.091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 71486-53-8 ]

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

Application In Synthesis of [ 71486-53-8 ]

* 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 [ 71486-53-8 ]

[ 71486-53-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 504-29-0 ]
  • [ 71486-53-8 ]
  • [ 111303-44-7 ]
  • 2
  • [ 1603-41-4 ]
  • [ 71486-53-8 ]
  • [ 111303-47-0 ]
  • 3
  • [ 695-34-1 ]
  • [ 71486-53-8 ]
  • [ 111303-46-9 ]
  • 4
  • [ 1603-40-3 ]
  • [ 71486-53-8 ]
  • [ 111303-45-8 ]
  • 5
  • [ 1072-98-6 ]
  • [ 71486-53-8 ]
  • [ 111303-49-2 ]
  • 6
  • [ 95-65-8 ]
  • [ 71486-53-8 ]
  • [ 63265-63-4 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 4 1,2,3,4-Tetrahydro-8,9-dimethyl-5H-[1]benzopyrano[3,4-c]pyridin-5-one Prepared by the method described in Example 1 from 3,4-dimethylphenol (10.0 g, 0.082 moles) and methyl 4-oxo-3-piperdinecarboxylate hydrochloride (11.3 g, 0.058 moles). Recrystallization from 2-methoxyethanol yielded the product (11.2 g), mp 172°-l74° C.
  • 7
  • [ 150-19-6 ]
  • [ 71486-53-8 ]
  • [ 54504-36-8 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 8 1,2,3,4-Tetrahydro-8-methoxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one Prepared by the method described for Example 1 from 3-methoxyphenol (16 g, 0.126 moles) and <strong>[71486-53-8]methyl 4-oxo-3-piperidinecarboxylate hydrochloride</strong> (25 g, 0.129 moles). Recrystallization from ethanol gave the product (10.43 g), mp 179°-183° C.
  • 8
  • [ 533-31-3 ]
  • [ 71486-53-8 ]
  • [ 86370-95-8 ]
  • 10
  • [ 620-17-7 ]
  • [ 71486-53-8 ]
  • [ 86371-00-8 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 9 8-Ethyl-1,2,3,4-tetrahydro-5H-[1]benzopyrano[3,4-c]pyridin-5-one Prepared by the method described for Example 1 from 3-ethylphenol (12.2 g, 0.1 moles) and <strong>[71486-53-8]methyl 4-oxo-3-piperidinecarboxylate hydrochloride</strong> (19.3 g, 0.1 moles). The crude material is washed with water and dried to give the product (6.6 g), mp 80°-85° C.
  • 11
  • [ 5150-42-5 ]
  • [ 71486-53-8 ]
  • [ 86370-96-9 ]
  • 12
  • [ 642-71-7 ]
  • [ 71486-53-8 ]
  • [ 86370-97-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3 1,2,3,4-Tetrahydro-8,9,10-trimethoxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one hydrochloride Prepared by the method described in Example 1 from 3,4,5-trimethoxyphenol (25 g, 0.14 moles) and <strong>[71486-53-8]methyl 4-oxo-3-piperidinecarboxylate hydrochloride</strong> (18.8 g, 0.097 moles). Recrystallization from dilute aqueous hydrochloric acid yielded the product (17.5 g) as the hydrochloride, mp 232°-234° C.
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