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[ CAS No. 112-89-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 112-89-0
Chemical Structure| 112-89-0
Structure of 112-89-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 112-89-0 ]

Related Doc. of [ 112-89-0 ]

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Product Details of [ 112-89-0 ]

CAS No. :112-89-0 MDL No. :MFCD00000231
Formula : C18H37Br Boiling Point : No data available
Linear Structure Formula :- InChI Key :WSULSMOGMLRGKU-UHFFFAOYSA-N
M.W : 333.39 Pubchem ID :8218
Synonyms :

Calculated chemistry of [ 112-89-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.51
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.38
Log Po/w (XLOGP3) : 10.31
Log Po/w (WLOGP) : 7.64
Log Po/w (MLOGP) : 6.35
Log Po/w (SILICOS-IT) : 7.69
Consensus Log Po/w : 7.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.35
Solubility : 0.000015 mg/ml ; 0.000000045 mol/l
Class : Poorly soluble
Log S (Ali) : -10.25
Solubility : 0.0000000188 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -7.97
Solubility : 0.00000356 mg/ml ; 0.0000000107 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 112-89-0 ]

Signal Word:Danger Class:
Precautionary Statements:P301+P310-P331-P405-P501 UN#:
Hazard Statements:H304 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112-89-0 ]

* 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.

  • Downstream synthetic route of [ 112-89-0 ]

[ 112-89-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6933-49-9 ]
  • [ 112-89-0 ]
  • [ 132901-69-0 ]
  • 2
  • [ 1190-39-2 ]
  • [ 112-89-0 ]
  • [ 124502-19-8 ]
  • 3
  • [ 31191-08-9 ]
  • [ 112-89-0 ]
  • [ 135453-26-8 ]
  • 4
  • [ 623-57-4 ]
  • [ 112-89-0 ]
  • [ 871258-14-9 ]
YieldReaction ConditionsOperation in experiment
65% Synthesis of DSDMA and DODMA: (0248) DSDMA and DODMA were synthesized using the respective alkyl bromides with methodology derived from that of a DOTMA precursor (Feigner et al, PNAS USA, 84, 7413-7417 (1987)). 3-(Dimethylamino)-1,2-propanediol (714 mg, 6 mmol) and 95percent sodium hydride (NaH, 1.26 g, 50 mmol) were stirred in benzene (30 mL) under argon for 30 minutes. The correct (either oleyl or stearyl) alkyl bromide (5.0 g, 15 mmol) was added and the reaction refluxed under argon for 18 hours. The reaction mixture was then cooled in an ice bath while quenching via the slow addition of ethanol. Following dilution with a further 150 mL of benzene, the mixture was washed with distilled water (2×150 mL) and brine (150 mL), using ethanol (20 mL) to aid phase separation if necessary. The organic phase was dried over magnesium sulphate and evaporated. The crude product was purified on a silica gel (Kiesel Gel 60) column eluted with chloroform containing 0-5percent methanol. Column fractions were analyzed by thin layer chromatography (TLC) (silica gel, chloroform/methanol 9:1 v/v, visualized with molybdate) and fractions containing pure product (Rf=0.5) were pooled and concentrated. The product was decolorized by stirring for 30 minutes in a suspension of activated charcoal (1 g) in ethanol (75 mL) at 60° C. The charcoal was removed by filtration through Celite, and the ethanol solution concentrated to typically yield 2.4 g (65percent) of pure product. 1H-NMR (DSDMA): deltaH 3.65-3.32 (m, 7H, OCH, 3×OCH2), 2.45-2.31 (m, 2H, NCH2), 2.27 (s, 6H, 2×NCH3), 1.61-1.45 (m, 4H, OCH2CH2), 1.40-1.17 (m, 60H, Hstearyl), 0.86 (t, 6H, CH2CH3). 1H-NMR (DODMA): deltaH 5.4-5.27 (m, 4H, 2×CH?CH), 3.65-3.35 (m, 7H, OCH, 3×OCH2), 2.47-2.33 (m, 2H, NCH2), 2.28 (s, 6H, 2×NCH3), 2.06-1.94 (m, 8H, 4×CH2CH?CH), 1.61-1.50 (m, 4H, OCH2CH2), 1.38-1.20 (m, 48H, Holeyl), 0.88 (t, 6H, CH2CH3).
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