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[ CAS No. 1185088-10-1 ] {[proInfo.proName]}

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Chemical Structure| 1185088-10-1
Chemical Structure| 1185088-10-1
Structure of 1185088-10-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1185088-10-1 ]

CAS No. :1185088-10-1 MDL No. :MFCD07368304
Formula : C8H18ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :DIFYKXCYHJPLLJ-UHFFFAOYSA-N
M.W : 179.69 Pubchem ID :46735742
Synonyms :

Calculated chemistry of [ 1185088-10-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.22
TPSA : 21.26 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.6 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 2.96 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.79 mg/ml ; 0.00995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 1185088-10-1 ]

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 [ 1185088-10-1 ]

* 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 [ 1185088-10-1 ]
  • Downstream synthetic route of [ 1185088-10-1 ]

[ 1185088-10-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 114-91-0 ]
  • [ 1185088-10-1 ]
YieldReaction ConditionsOperation in experiment
10% With hydrogenchloride; hydrogen In ethanol for 15 h; Parr shaker Preparation 15 Preparation of 2-(2-methoxyethyl)piperidine hydrochloride salt.To a solution of 2-(2-methoxyethyl)pyridine (25 g, 182 mmol) in absolute ethanol (120 mL) was carefully added concentrated hydrochloric acid (5 mL) followed by platinum oxide (1.1 g, 4.8 mmol). The mixture was shaken for 15 h in a Parr shaker pressurized with hydrogen gas to 50 psig. The reaction solution was filtered through Celite.(TM)., and the filtrate was concentrated under reduced pressure. The residue was dissolved in water and extracted sequentially with dichloromethane and ethyl acetate. The extracts were combined and concentrated under reduced pressure to give unreacted starting material. The aqueous solution was concentrated under reduced pressure to afford the hydrochloride salt product as a white solid (3.14g, 10percent). The product was used in a subsequent reaction without further purification. 1H NMR (400 MHz, D2O): δ 1.25-1.55 (m, 3H), 1.65-1.90 (m, 5H), 2.75-2.83 (m, 1 H), 3.05-3.15 (m, 1 H), 3.14- 3.23 (m, 4H), 3.41-3.50 (m, 2H).
Reference: [1] Patent: WO2010/67233, 2010, A1, . Location in patent: Page/Page column 60
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