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[ CAS No. 485-35-8 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 485-35-8
Chemical Structure| 485-35-8
Structure of 485-35-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 485-35-8 ]

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Product Details of [ 485-35-8 ]

CAS No. :485-35-8 MDL No. :MFCD00136048
Formula : C11H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 190.24 Pubchem ID :-
Synonyms :
Cytisine;Sophorine;Sophorin;NSC 407282;HSDB 3560;Citizin;Baptitoxin;Tsitafat;Laburnin;Cytiton;Baptitoxine
Chemical Name :(1R,5S)-1,2,3,4,5,6-Hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Calculated chemistry of [ 485-35-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.65
TPSA : 34.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.75 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (Ali) : -0.45
Solubility : 67.1 mg/ml ; 0.353 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.83 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.54

Safety of [ 485-35-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:1544
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 485-35-8 ]

* 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 [ 485-35-8 ]

[ 485-35-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 546-43-0 ]
  • [ 485-35-8 ]
  • [ 1353868-59-3 ]
  • 2
  • [ 85482-13-9 ]
  • [ 485-35-8 ]
  • 12N-2',5'-dichlorobenzylcytisine [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% at 20℃;Alkaline conditions; General procedure: To a solution of cytisine (2 mmol) in acetonitrile (30 mL), K2CO3 (3 mmol) and the substituted benzyl halide (3 mmol) were added and stirred at room temperature until the TLC analysis showed completion of the reaction, then filtered. The filtrate was evaporated, and the residue was dissolved with CH2Cl2, washed with water, brine, dried. It was then filtered and concentrated to give a residue, which was purified by flash column chromatography on silica gel with CH2Cl2/CH3OH as the eluent and then acidified with 2 N HCl/Et2O to give the title compounds.
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