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[ CAS No. 919354-20-4 ] {[proInfo.proName]}

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Chemical Structure| 919354-20-4
Chemical Structure| 919354-20-4
Structure of 919354-20-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 919354-20-4 ]

CAS No. :919354-20-4 MDL No. :MFCD18207802
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GGMOJYOORZQAFB-UHFFFAOYSA-N
M.W : 179.64 Pubchem ID :51000379
Synonyms :

Calculated chemistry of [ 919354-20-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.84
TPSA : 49.33 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) : -8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.3
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.07
Solubility : 153.0 mg/ml ; 0.854 mol/l
Class : Very soluble
Log S (Ali) : 0.76
Solubility : 1040.0 mg/ml ; 5.78 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.04
Solubility : 16.2 mg/ml ; 0.0902 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 919354-20-4 ]

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 [ 919354-20-4 ]

* 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 [ 919354-20-4 ]
  • Downstream synthetic route of [ 919354-20-4 ]

[ 919354-20-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 189321-63-9 ]
  • [ 919354-20-4 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride In 1,4-dioxane at 20℃; for 2 h; A.
Preparation of 4-methylpiperidine 4-carboxylic acid. 1-(tert-Butoxycarbonyl)-4-methylpiperidine-4-carboxylic acid (0.500 g, 2.06 mmol) was treated with 4 M HCl in dioxane (10 mL) for 2 hours at room temperature to afford the title compound (0.294 g, 100percent) as the hydrochloride salt. MS (ES+) [M+H]+=144.0.
Reference: [1] Patent: US2009/264450, 2009, A1, . Location in patent: Page/Page column 9
  • 2
  • [ 892493-16-2 ]
  • [ 919354-20-4 ]
Reference: [1] Patent: WO2006/73361, 2006, A1, . Location in patent: Page/Page column 163
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