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[ CAS No. 548-62-9 ] {[proInfo.proName]}

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Chemical Structure| 548-62-9
Chemical Structure| 548-62-9
Structure of 548-62-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 548-62-9 ]

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Product Details of [ 548-62-9 ]

CAS No. :548-62-9 MDL No. :MFCD00011750
Formula : C25H30ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXJXZNDDNMQXFV-UHFFFAOYSA-M
M.W : 407.98 Pubchem ID :11057
Synonyms :
Gentian Violet;Methyl Violet 10B;Hexamethylpararosaniline Chloride;Basic Violet 3;Methylrosanilinium chloride
Chemical Name :N-(4-(Bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride

Calculated chemistry of [ 548-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 128.45
TPSA : 9.49 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.21
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.54 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -0.52
Solubility : 124.0 mg/ml ; 0.303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.65
Solubility : 0.0000909 mg/ml ; 0.000000223 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.11

Safety of [ 548-62-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338-P501 UN#:3077
Hazard Statements:H302-H318-H351-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 548-62-9 ]

* 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 [ 548-62-9 ]

[ 548-62-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 548-62-9 ]
  • [ 619-60-3 ]
  • 4-(dimethylamino)-4'-(N-formylmethylamino)benzophenone [ No CAS ]
  • (4-{(4-Dimethylamino-phenyl)-[4-(formyl-methyl-amino)-phenyl]-methylene}-cyclohexa-2,5-dienylidene)-dimethyl-ammonium; chloride [ No CAS ]
  • [ 90-94-8 ]
  • 2
  • [ 548-62-9 ]
  • [ 619-60-3 ]
  • [ 90-94-8 ]
  • 3
  • [ 548-62-9 ]
  • N,N',N''-trimethylpararosaniline [ No CAS ]
  • N,N'-dimethylpararosaniline [ No CAS ]
  • [ 150-75-4 ]
  • [ 81260-56-2 ]
  • [ 619-60-3 ]
  • [ 611-98-3 ]
  • [ 3708-39-2 ]
  • C22H24N3(1+)*Cl(1-) [ No CAS ]
  • C21H22N3(1+)*Cl(1-) [ No CAS ]
  • C20H20N3(1+)*Cl(1-) [ No CAS ]
  • C23H26N3(1+)*Cl(1-) [ No CAS ]
  • [ 81260-55-1 ]
  • [ 123-30-8 ]
  • [ 71143-08-3 ]
  • [ 569-61-9 ]
  • crystal violet chloride [ No CAS ]
  • [ 90-94-8 ]
  • [ 5809-25-6 ]
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