Alternatived Products of [ 57-09-0 ]
Product Details of [ 57-09-0 ]
CAS No. : 57-09-0
MDL No. : MFCD00011772
Formula :
C19 H42 BrN
Boiling Point : -
Linear Structure Formula : (CH3 )3 (CH3 (CH2 )15 )NBr
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 ] Expand+
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 ?2
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
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 ]
1
[ 1454-85-9 ]
[ 57-09-0 ]
C19 H42 N(1+) *C17 H36 O*Br(1-)
[ No CAS ]
2
[ 20098-38-8 ]
[ 57-09-0 ]
[ 1897-41-2 ]
Yield Reaction Conditions Operation in experiment
In chloroform; water;
EXAMPLE 1 1,2,4,5-Tetrachloro-3,6-dinitrobenzene (1.53 g, 0.005 mol), potassium cyanide (0.65 g, 0.01 mol), cetrimide (0.05 g), water (5 ml) and chloroform (5 ml) were stirred and heated under reflux (60° C.). Samples of the organic phase were removed at intervals and examined by glc analysis (5 ft column, 5percent OV 225). After 2 hours, there was estimated to be present in the chloroform a ca.90percent yield of tetrachloroterephthalodinitrile.
3
(Fe(C6 H5 )4C20 H8 N4 )2O(1+) *SbF6 (1-) =[(Fe(C6 H5 )4C20 H8 N4 )2O]SbF6
[ No CAS ]
[ 57-09-0 ]
[ 12582-61-5 ]
tribromide
[ No CAS ]
4
[ 57-09-0 ]
[ 18194-24-6 ]
[ 61-73-4 ]
C19 H42 N(1+) *Br(1-) *C36 H72 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
5
[ 57-09-0 ]
[ 18194-24-6 ]
[ 61-73-4 ]
2C19 H42 N(1+) *2Br(1-) *2C36 H72 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
6
[ 57-09-0 ]
[ 18194-24-6 ]
[ 61-73-4 ]
3C19 H42 N(1+) *3Br(1-) *3C36 H72 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
7
[ 57-09-0 ]
[ 6753-55-5 ]
[ 61-73-4 ]
2C19 H42 N(1+) *2Br(1-) *C34 H24 N6 O14 S4 (4-) *4Na(1+) *2C42 H82 NO8 P
[ No CAS ]
8
[ 57-09-0 ]
[ 6753-55-5 ]
[ 61-73-4 ]
C19 H42 N(1+) *Br(1-) *C42 H82 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
9
[ 57-09-0 ]
[ 6753-55-5 ]
[ 61-73-4 ]
3C19 H42 N(1+) *3Br(1-) *3C42 H82 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
10
[ 63-89-8 ]
[ 57-09-0 ]
[ 61-73-4 ]
2C19 H42 N(1+) *2Br(1-) *C34 H24 N6 O14 S4 (4-) *4Na(1+) *2C40 H80 NO8 P
[ No CAS ]
11
[ 63-89-8 ]
[ 57-09-0 ]
[ 61-73-4 ]
C19 H42 N(1+) *Br(1-) *C40 H80 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
12
[ 63-89-8 ]
[ 57-09-0 ]
[ 61-73-4 ]
3C19 H42 N(1+) *3Br(1-) *3C40 H80 NO8 P*C34 H24 N6 O14 S4 (4-) *4Na(1+)
[ No CAS ]
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