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[ CAS No. 66611-37-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 66611-37-8
Chemical Structure| 66611-37-8
Structure of 66611-37-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66611-37-8 ]

CAS No. :66611-37-8 MDL No. :MFCD21603901
Formula : C14H24Cl2N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 351.27 Pubchem ID :-
Synonyms :
BGP-15 2HCl

Calculated chemistry of [ 66611-37-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 94.93
TPSA : 81.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.279 mg/ml ; 0.000795 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.118 mg/ml ; 0.000337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.426 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.56

Safety of [ 66611-37-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66611-37-8 ]

* 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 [ 66611-37-8 ]

[ 66611-37-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 66611-37-8 ]
  • [ CAS Unavailable ]
  • [ 203805-23-6 ]
YieldReaction ConditionsOperation in experiment
In methanol; thionyl chloride; ethanol 64.a Procedure: a) 17.5 g (0.05 mole) of N-[2-hydroxy-3-(1-piperidinyl)propoxy]-3-pyridinecarboximidamide dihydrochloride was dissolved in 50 ml of thionyl chloride, boiled for one hour, then the mixture was evaporated to dryness. The residue was dissolved in 300 ml of methanol, treated with charcoal and after filtration the solvent was evaporated in reduced pressure. The residue was dissolved in the minimum amount of ethanol and refrigerated to yield crystalline N-[2-chloro-3-(1-piperidinyl)propoxy]-3-pyridine-carboximidamide dihydrochloride as intermediate compound. Yield: 13.2 g (71%); Mp.: 127-145° C.
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