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[ CAS No. 6004-24-6 ] {[proInfo.proName]}

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Chemical Structure| 6004-24-6
Chemical Structure| 6004-24-6
Structure of 6004-24-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6004-24-6 ]

CAS No. :6004-24-6 MDL No. :MFCD00149977
Formula : C21H40ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NFCRBQADEGXVDL-UHFFFAOYSA-M
M.W : 358.00 Pubchem ID :22324
Synonyms :
Hexadecylpyridinium chloride monohydrate;CPC monohydrate

Calculated chemistry of [ 6004-24-6 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.76
Num. rotatable bonds : 15
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 111.04
TPSA : 13.11 Ų

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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.5
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 4.17
Log Po/w (SILICOS-IT) : 6.68
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 1.0 mg/ml ; 0.0028 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 3.89 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -7.65
Solubility : 0.00000805 mg/ml ; 0.0000000225 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.47

Safety of [ 6004-24-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P270-P271-P273-P280-P284-P301+P312+P330-P302+P352-P304+P340+P310-P305+P351+P338+P310-P332+P313-P391-P403+P233-P405-P501 UN#:2811
Hazard Statements:H302-H315-H318-H330-H335-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6004-24-6 ]

* 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 [ 6004-24-6 ]

[ 6004-24-6 ] Synthesis Path-Downstream   1~24

  • 1
  • 5K(1+)*IW6O24(5-)*6H2O=K5{IW6O24}*6H2O [ No CAS ]
  • [ 6004-24-6 ]
  • 4C5H5N(CH2)15CH3(1+)*K(1+)*IW6O24(5-)={C5H5N(CH2)15CH3}4K{IW6O24} [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;
  • 2
  • 5K(1+)*IMo6O24(5-)*6H2O=K5{IMo6O24}*6H2O [ No CAS ]
  • [ 6004-24-6 ]
  • 4C5H5N(CH2)15CH3(1+)*K(1+)*IMo6O24(5-)={C5H5N(CH2)15CH3}4K{IMo6O24} [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;
  • 3
  • molybdophosphoric acid hydrate [ No CAS ]
  • [ 6004-24-6 ]
  • [π-C5H5N(+)(CH2)15CH3]3(PMo12O40)(3-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to Mo-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 4
  • tungstophosphoric acid *15.4 H2O [ No CAS ]
  • [ 6004-24-6 ]
  • [ 7722-84-1 ]
  • tris(N-hexadecylpyridinium) tetrakis(oxodiperoxotungsto)phosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water a soln. of H2O2 added to a soln. of W compd., stirred at room temp. for 0.5 h, a soln. of N compd. added; filtered, washed (H2O), dried (air);
  • 5
  • dodecatungstophosphoric acid hydrate [ No CAS ]
  • [ 6004-24-6 ]
  • tris(cetylpyridinium) 12-tungstophosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 6
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*SmW10O36(9-)*99H2O = Na7H2(SmW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[SmW10O36](9-)=[CH3(CH2)15NC5H5]7H2[SmW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 7
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*DyW10O36(9-)*99H2O = Na7H2(DyW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[DyW10O36](9-)=[CH3(CH2)15NC5H5]7H2[DyW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 8
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*EuW10O36(9-)*99H2O = Na7H2(EuW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[EuW10O36](9-)=[CH3(CH2)15NC5H5]7H2[EuW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 9
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*GdW10O36(9-)*99H2O = Na7H2(GdW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[GdW10O36](9-)=[CH3(CH2)15NC5H5]7H2[GdW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 10
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*LaW10O36(9-)*99H2O = Na7H2(LaW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[LaW10O36](9-)=[CH3(CH2)15NC5H5]7H2[LaW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 11
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*PrW10O36(9-)*99H2O = Na7H2(PrW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[PrW10O36](9-)=[CH3(CH2)15NC5H5]7H2[PrW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 12
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*ErW10O36(9-)*99H2O = Na7H2(ErW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[ErW10O36](9-)=[CH3(CH2)15NC5H5]7H2[ErW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 13
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*HoW10O36(9-)*99H2O = Na7H2(HoW10O36)*99H2O [ No CAS ]
  • 7[CH3(CH2)15NC5H5](1+)*2H(1+)*[HoW10O36](9-)=[CH3(CH2)15NC5H5]7H2[HoW10O36] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 14
  • [ 6004-24-6 ]
  • 12-molybdophosphoric acid [ No CAS ]
  • [ 7732-18-5 ]
  • 3C21H38N(1+)*PMo12O40(3-)*H2O=(C21H38N)3PMo12O40*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; water hexadecylpyridium chloride in ethanol added to heteropolyacid in water; washed with water, ethanol and diethyl ether, elem. anal.;
  • 15
  • [ 6004-24-6 ]
  • 4Na(1+)*W10O32(4-) = Na4W10O32 [ No CAS ]
  • 4(C5H5N(CH2)15CH3)(1+)*W10O32(4-) = (C5H5N(CH2)15CH3)4W10O32 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 16
  • [ 6004-24-6 ]
  • 7Na(1+)*2H(1+)*NdW10O36(9-)*99H2O = Na7H2(NdW10O36)*99H2O [ No CAS ]
  • 7C5H5N(CH2)15CH3(1+)*2H(1+)*NdW10O36(9-) = (C5H5N(CH2)15CH3)7H2NdW10O36 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
  • 17
  • aqueous cadmium chloride [ No CAS ]
  • [ 6004-24-6 ]
  • [N-hexadecylpyridinium]2[CdCl4] [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% In methanol CdCl2 added to warm soln. of pyridinium chloride in MeOH; mixt. heated to reflux for 2.5 h; soln. left to cool to room temp.; ppt. filtered; washed (Et2O); dried (vac.); mother liquor slowly evapd.;elem. anal.;
  • 18
  • [ 6004-24-6 ]
  • [ 7646-85-7 ]
  • [N-hexadecylpyridinium]2[ZnCl4] [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% In acetonitrile ZnCl2 added to warm soln. of pyridinium chloride in MeCN; mixt. heated to reflux for 30 min; mixt. cooled to room temp.; elem. anal.;
  • 19
  • [ 6004-24-6 ]
  • K6P2W18O66*10H2O [ No CAS ]
  • (cetylpyridinium)6P2W18O62 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 20
  • [ 6004-24-6 ]
  • H2LaNa7O36W10*(x)H2O [ No CAS ]
  • (cetylpyridinium)7H2LaW10O36 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 21
  • [ 6004-24-6 ]
  • H2HoNa7O36W10*(x)H2O [ No CAS ]
  • (cetylpyridinium)7H2HoW10O36 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 22
  • [ 6004-24-6 ]
  • GdH2Na7O36W10*(x)H2O [ No CAS ]
  • (cetylpyridinium)7H2GdW10O36 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 23
  • [ 6004-24-6 ]
  • Na5BT [ No CAS ]
  • (cetylpyridinium)5BW12O40 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
  • 24
  • [ 7631-95-0 ]
  • [ 6004-24-6 ]
  • hexadecylpyridinium α-octamolybdate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With HCl In ethanol; water Na2MoO4*2H2O dissolved in H2O, pH adjusted to 3.0-4.5 with 6 M HCl; H2O/EtOH soln. of C16H33NC5H5Cl*H2O added, stirred for 10 min; suspension filtered, dried in dark; hot MeCN soln. kept at 315 K; elem. anal.;
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