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[ CAS No. 959918-19-5 ] {[proInfo.proName]}

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Chemical Structure| 959918-19-5
Chemical Structure| 959918-19-5
Structure of 959918-19-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 959918-19-5 ]

CAS No. :959918-19-5 MDL No. :MFCD12546352
Formula : C7H12ClN Boiling Point : -
Linear Structure Formula :- InChI Key :DOVRPBHQYGSJIU-UHFFFAOYSA-N
M.W : 145.63 Pubchem ID :53401123
Synonyms :

Calculated chemistry of [ 959918-19-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.49
TPSA : 12.03 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.21 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.16 mg/ml ; 0.0491 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 11.4 mg/ml ; 0.0782 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 959918-19-5 ]

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 [ 959918-19-5 ]

* 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 [ 959918-19-5 ]
  • Downstream synthetic route of [ 959918-19-5 ]

[ 959918-19-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 664362-16-7 ]
  • [ 959918-19-5 ]
YieldReaction ConditionsOperation in experiment
86% With hydrogenchloride In 1,4-dioxane at 20℃; for 16 h; INTERMEDIATE 35 (METHOD V); 3-Ethynylpiperidine hydrochloride; To Intermediate 33 (1.50 g, 7.18 mmol) was added HCl (4iVm dioxane, 50 mL). The reaction mixture was stirred at r.t. for 16 h and concentrated in vacuo. Trituration with Et2O gave the title compound (0.91 g, 86percent). δH (DMSOd6) 9.02 (2H, br. s), 3.38- 3.24 (IH, m), 3.21-3.08 (2H, m), 2.94-2.76 (3H, m), 2.00-1.87 (IH, m), 1.83-1.73 (IH, m), 1.73-1.60 (IH, m), 1.60-1.48 (IH, m).
Reference: [1] Patent: WO2007/141504, 2007, A1, . Location in patent: Page/Page column 59
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 8, p. 1993 - 1996
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