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[ CAS No. 55-56-1 ] {[proInfo.proName]}

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Chemical Structure| 55-56-1
Chemical Structure| 55-56-1
Structure of 55-56-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55-56-1 ]

CAS No. :55-56-1 MDL No. :MFCD00009673
Formula : C22H30Cl2N10 Boiling Point : -
Linear Structure Formula :C6H12(NHCNHNHCNHNHC6H4Cl)2 InChI Key :GHXZTYHSJHQHIJ-UHFFFAOYSA-N
M.W : 505.45 Pubchem ID :9552079
Synonyms :
Chemical Name :1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide]

Calculated chemistry of [ 55-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.27
Num. rotatable bonds : 17
Num. H-bond acceptors : 4.0
Num. H-bond donors : 10.0
Molar Refractivity : 143.43
TPSA : 167.58 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.71

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.16
Solubility : 3.47 mg/ml ; 0.00687 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.355 mg/ml ; 0.000702 mol/l
Class : Soluble
Log S (SILICOS-IT) : -9.07
Solubility : 0.000000426 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.64

Safety of [ 55-56-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P305+P351+P338-P342+P311-P501 UN#:3077
Hazard Statements:H315-H319-H334-H335-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 55-56-1 ]

* 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.

  • Downstream synthetic route of [ 55-56-1 ]

[ 55-56-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56-95-1 ]
  • [ 55-56-1 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In water; at 50℃;pH 11.0; Commercially obtained chlorhexidine (C22H30N10Cl2), obtained commercially, was reacted with sodium hydroxide to form chlorhexidine hydrate. Approximately 100 g of a starting material <strong>[56-95-1]chlorhexidine diacetate</strong> was dissolved in 1300 ml of warm deionized water at approximately 50 C. 6 M potassium hydroxide (KOH) was added drop-wise with stirring. A precipitate formed immediately and continued to form upon addition of base until the solution reached a pH of 11. The precipitate was filtered and washed six times with warm, 50 C., deionized water, and then dried in an oven at 60 C. to produce approximately 78 g of chlorhexidine hydrate.The chlorhexidine hydrate has a theoretical formulation of C22H30N10Cl2.nH2O. In multiple production runs, the chlorhexidine hydrate product was determined to have an actual degree of hydration (n) of about 1.4.
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[ 55-56-1 ]

Chemical Structure| 18472-51-0

A286403[ 18472-51-0 ]

1,1'-Hexamethylenebis[5-(p-chlorophenyl)biguanide] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid(1:2)

Reason: Free-salt

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