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[ CAS No. 57-09-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 57-09-0
Chemical Structure| 57-09-0
Structure of 57-09-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57-09-0 ]

CAS No. :57-09-0 MDL No. :MFCD00011772
Formula : C19H42BrN Boiling Point : -
Linear Structure Formula :- InChI Key :LZZYPRNAOMGNLH-UHFFFAOYSA-M
M.W : 364.45 Pubchem ID :5974
Synonyms :
CTAB;Cetyltrimethylammonium bromide;Hexadecyltrimethylammonium bromide
Chemical Name :N,N,N-Trimethylhexadecan-1-aminium bromide

Calculated chemistry of [ 57-09-0 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 15
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.75
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.97
Log Po/w (XLOGP3) : 3.2
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 6.03
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.273 mg/ml ; 0.000749 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.49 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.55
Solubility : 0.0000102 mg/ml ; 0.0000000281 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.57

Safety of [ 57-09-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P280-P301+P312+P330-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H315-H318-H335-H373-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57-09-0 ]

* 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.

  • Upstream synthesis route of [ 57-09-0 ]
  • Downstream synthetic route of [ 57-09-0 ]

[ 57-09-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 57-09-0 ]
  • [ 112-82-3 ]
  • [ 75-50-3 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 7, p. 2143 - 2152
  • 2
  • [ 20098-38-8 ]
  • [ 57-09-0 ]
  • [ 1897-41-2 ]
Reference: [1] Patent: US4517129, 1985, A,
  • 3
  • [ 112-82-3 ]
  • [ 75-50-3 ]
  • [ 57-09-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1955, p. 634
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 5108
[3] Bulletin de la Societe Chimique de France, 1955, p. 634
[4] Journal of the American Chemical Society, 1951, vol. 73, p. 5108
[5] Journal of Physical Chemistry, 1941, vol. 45, p. 954,958
[6] Journal of the American Chemical Society, 1943, vol. 65, p. 693
[7] Journal of Physical Chemistry, 1984, vol. 88, # 21, p. 5093 - 5099
[8] Journal of Physical Chemistry, 1993, vol. 97, # 39, p. 10236 - 10244
[9] Bulletin of the Chemical Society of Japan, 2011, vol. 84, # 3, p. 312 - 319
  • 4
  • [ 74-96-4 ]
  • [ 112-69-6 ]
  • [ 57-09-0 ]
Reference: [1] Patent: US4275235, 1981, A,
  • 5
  • [ 74784-26-2 ]
  • [ 143-33-9 ]
  • [ 57-09-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 1, p. 85 - 89
  • 6
  • [ 99023-50-4 ]
  • [ 547-58-0 ]
  • [ 57-09-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1993, vol. 66, # 9, p. 2457 - 2460
  • 7
  • [ 188680-60-6 ]
  • [ 492-37-5 ]
  • [ 57-09-0 ]
  • [ 111128-12-2 ]
Reference: [1] Patent: US6013832, 2000, A,
[2] Patent: EP889020, 1999, A1,
  • 8
  • [ 57-09-0 ]
  • [ 12582-61-5 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions, 2000, # 18, p. 3143 - 3148
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