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[ CAS No. 1640-39-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1640-39-7
Chemical Structure| 1640-39-7
Structure of 1640-39-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1640-39-7 ]

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Product Details of [ 1640-39-7 ]

CAS No. :1640-39-7 MDL No. :MFCD00005724
Formula : C11H13N Boiling Point : -
Linear Structure Formula :- InChI Key :FLHJIAFUWHPJRT-UHFFFAOYSA-N
M.W : 159.23 Pubchem ID :15427
Synonyms :

Calculated chemistry of [ 1640-39-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.13
TPSA : 12.36 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 2.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.37 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.06 mg/ml ; 0.00666 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.12
Solubility : 0.0121 mg/ml ; 0.000076 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 1640-39-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1640-39-7 ]

* 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 [ 1640-39-7 ]

[ 1640-39-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1640-39-7 ]
  • [ 34270-90-1 ]
  • [ 143445-56-1 ]
  • 2
  • [ 1640-39-7 ]
  • [ 22744-12-3 ]
  • {4-[(3,3-dimethyl-1,3-dihydro-indol-2-ylidene)-acetyl]-phenyl}-acetic acid [ No CAS ]
  • 3
  • [ 1640-39-7 ]
  • [ 68-12-2 ]
  • [ 4263-52-9 ]
  • 2-[3-(3,3-dimethyl-1,3-dihydroindol-2-ylidene)propenyl]-3,3-dimethyl-1-(2-sulfoethyl)-3H-indolium, inner salt [ No CAS ]
  • C27H32N2O6S2 [ No CAS ]
  • 4
  • [ 1640-39-7 ]
  • [ 34270-90-1 ]
  • N,N'-(3-oxopentane-1,5-diyl)-bis(2,3,3-trimethyl-3H-indolium) diiodide [ No CAS ]
  • 6
  • [ 1640-39-7 ]
  • [ 4263-52-9 ]
  • [ 145876-14-8 ]
  • 7
  • [ 1640-39-7 ]
  • [ 51323-43-4 ]
  • C18H21BNO2(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% In acetonitrile; at 80℃; General procedure: 4 mL of acetonitrile in a 25 mL round bottom flask, then bromomethylphenylboronic acid (150 mg, 0.70 mmol) in 4 mL of acetonitrilewas injected and refluxed overnight at 80 C. The solution was dark redand the crude product was purified by column chromatography elutingwith dichloromethane: methanol (20:1, v/v) and a khaki solid wasobtained.4b
15 g In toluene;Inert atmosphere; Reflux; Add 100ml of dry toluene to the single-necked flask,9.07 g of 2,3,3-dimethyl-trihydroindole and 13.5 g of 3-bromomethylphenylboronic acid, under a nitrogen atmosphere, react at reflux overnight, and after cooling to room temperature,Filtration gave a fuchsia solid,Ethyl acetate washes away impurities,15g after drying3-bromomethylphenylboronic acid indole quaternary ammonium salt,The yield was 89.44% and the purity was 97.33%.
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