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[ CAS No. 32559-18-5 ] {[proInfo.proName]}

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Chemical Structure| 32559-18-5
Chemical Structure| 32559-18-5
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Product Details of [ 32559-18-5 ]

CAS No. :32559-18-5 MDL No. :MFCD00192316
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :APCHKWZTSCBBJX-UHFFFAOYSA-N
M.W : 179.64 Pubchem ID :13246231
Synonyms :

Calculated chemistry of [ 32559-18-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.62
TPSA : 38.33 Ų

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 5.49 mg/ml ; 0.0306 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.71 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 13.0 mg/ml ; 0.0723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 32559-18-5 ]

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 [ 32559-18-5 ]

* 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.

  • Upstream synthesis route of [ 32559-18-5 ]
  • Downstream synthetic route of [ 32559-18-5 ]

[ 32559-18-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 32559-18-5 ]
  • [ 19889-77-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 9, p. 2744 - 2757
[2] Patent: US2006/58308, 2006, A1, . Location in patent: Page/Page column 67
[3] Patent: US2006/84640, 2006, A1, . Location in patent: Page/Page column 32
  • 2
  • [ 67-56-1 ]
  • [ 4043-87-2 ]
  • [ 32559-18-5 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: at -30℃;
Stage #2: at 0 - 20℃; for 15 h;
Synthesis of methyl piperidine-2-carboxylate hydrochloride
Into a 3000 mL 3-necked round-bottom flask was placed CH3OH (1300 mL).
The temperature was cooled to -30° C.
To the above was added SOCl2 (280 mL) dropwise with stirring, while the temperature was maintained at -30° C.
To the above was added piperidine-2-carboxylic acid (100 g, 766.49 mmol) in several batches, while cooling to a temperature of 0° C.
The resulting solution was allowed to react, with stirring, for 15 hours while the temperature was maintained at room temperature.
The reaction progress was monitored by TLC (CH3OH adding several drops of NH3 H2O).
The mixture was concentrated by evaporation under vacuum using a rotary evaporator.
To this was added toluene (100 mL), the temperature was maintained at reflux.
The mixture was concentrated by evaporation under vacuum using a rotary evaporator.
The steps of adding toluene and concentrated were repeated twice.
This resulted in 137 g (98percent) of methyl piperidine-2-carboxylate hydrochloride as a white solid.
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 29, p. 6467 - 6480
[2] Patent: US2008/200471, 2008, A1, . Location in patent: Page/Page column 38; 39
[3] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 5, p. 1199 - 1212
[4] Tetrahedron Letters, 2006, vol. 47, # 29, p. 5017 - 5020
[5] Chemistry - A European Journal, 2010, vol. 16, # 25, p. 7547 - 7553
[6] Synthetic Communications, 2008, vol. 38, # 23, p. 4107 - 4115
[7] Canadian Journal of Chemistry, 1987, vol. 65, # 12, p. 2722 - 2726
[8] Heterocycles, 1991, vol. 32, # 10, p. 1879 - 1895
[9] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2775 - 2781
[10] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 23, p. 12337 - 12342
[11] Patent: CN108129476, 2018, A, . Location in patent: Paragraph 0030; 0036-0038
[12] Fitoterapia, 2018, vol. 129, p. 257 - 266
  • 3
  • [ 38195-81-2 ]
  • [ 32559-18-5 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 15, p. 5264 - 5265
  • 4
  • [ 4043-87-2 ]
  • [ 32559-18-5 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 16, p. 4887 - 4896
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 6, p. 1589 - 1593
  • 5
  • [ 32559-18-5 ]
  • [ 157634-02-1 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2775 - 2781
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