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[ CAS No. 21834-92-4 ] {[proInfo.proName]}

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Chemical Structure| 21834-92-4
Chemical Structure| 21834-92-4
Structure of 21834-92-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21834-92-4 ]

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Product Details of [ 21834-92-4 ]

CAS No. :21834-92-4 MDL No. :MFCD00036615
Formula : C13H16O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 188.27 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 21834-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.77
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.41
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 3.16
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.116 mg/ml ; 0.000618 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0671 mg/ml ; 0.000356 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0407 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 21834-92-4 ]

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

Application In Synthesis of [ 21834-92-4 ]

* 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 [ 21834-92-4 ]

[ 21834-92-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1076-38-6 ]
  • [ 21834-92-4 ]
  • [ 132356-41-3 ]
  • 2
  • [ 21834-92-4 ]
  • [ 161533-36-4 ]
  • 2-phenyl-3-(2-methylpropyl)-9-methylcarbazole [ No CAS ]
  • 2-(2-methylpropyl)-3-phenyl-9-methylcarbazole [ No CAS ]
  • 3
  • [ 21834-92-4 ]
  • [ 188829-70-1 ]
  • (E)-1-(2,3-Dihydro-1H-pyrrolo[1,2-a]indol-1-yl)-5-methyl-2-phenyl-hex-2-en-1-one [ No CAS ]
  • 4
  • [ 21834-92-4 ]
  • [ 6630-33-7 ]
  • 1-isopropyl-3-phenylnaphthalene [ No CAS ]
  • 5
  • ((E)-1-Diethoxymethyl-4-methyl-pent-1-enyl)-benzene [ No CAS ]
  • [ 21834-92-4 ]
  • (Z)-5-methyl-2-phenylhex-2-enal [ No CAS ]
  • 6
  • [ 21834-92-4 ]
  • [ 82969-91-3 ]
  • 1-[(E)-5-methyl-2-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-hexenyl]-1H-1,2,4-triazole [ No CAS ]
  • 1-[(E)-5-methyl-2-phenyl-3-(1H-1,2,4-triazol-1-yl)-1-hexenyl]-1H-1,2,4-triazole [ No CAS ]
  • 7
  • [ 21834-92-4 ]
  • [ 542-92-7 ]
  • (4SR,4aRS,7aRS)-4,4a,5,7a-tetrahydro-4-isobutyl-3-phenylcyclopenta[b]pyran [ No CAS ]
  • (4RS,4aRS,7aRS)-4,4a,5,7a-tetrahydro-4-isobutyl-3-phenylcyclopenta[b]pyran [ No CAS ]
  • (1RS,2SR,3RS,4SR)-3-isobutyl-2-phenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde [ No CAS ]
  • (1RS,2RS,3SR,4SR)-3-isobutyl-2-phenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde [ No CAS ]
  • 8
  • [ 675-10-5 ]
  • [ 21834-92-4 ]
  • 2-isobutyl-7-methyl-3-phenyl-2<i>H</i>-pyrano[4,3-<i>b</i>]pyran-5-one [ No CAS ]
  • 11
  • [ 847416-23-3 ]
  • [ 21834-92-4 ]
  • [ 847416-26-6 ]
  • trans-2-[4-(5-methyl-2-phenyl-hexyloxy)-cyclohexyl]-isoindole-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylsilane; bismuth(III) bromide; In acetonitrile; for 1.3h; Step 1: trans-2-[4-(5-Methyl-2-phenyl-hex-2-enyloxy)-cyclohexyl]-isoindole-1,3-dione To a stirred mixture of 1 g of trans-2-(4-(tert-butyl-dimethyl-silyloxy-cyclohexyl)-isoindole-1,3-dione, 20 mL of anhydrous acetonitrile, 0.8 mL of triethylsilane and 0.6 g of <strong>[21834-92-4]5-methyl-2-phenyl-2-hexenal</strong> (commercial, predominantly trans was added) 0.08 g of bismuth tribromide. After stirring for 1.3 h, the reaction was quenched with 10 mL of saturated sodium bicarbonate and extracted with 3*25 mL portions of ethyl acetate. The combined extracts were dried over magnesium sulfate and concentrated under reduced pressure. Chromatography over silica gel eluding with a gradient of 1%-20% ethyl acetate in hexane gave first 0.30 g of saturated product, trans-2-[4-(5-methyl-2-phenyl-hexyloxy)-cyclohexyl]-isoindole-1,3-dione, then 0.50 g of product as a resin: 1H NMR (400 MHz, CDCl3) 7.8 (m, 2H), 7.7 (m, 2H), 7.3-7.1 (m, 5H), 5.8 (t, 1H), 4.25 (s, 2H), 4.15 (m, 2H), 3.4 (m, 1H), 2.3 (m, 2H), 2.1 (d, 2H), 1.9 (t, 2H), 1.75 (d, 2H), 1.65 (m, 1H), 1.35 (m, 2H), 1.3 (t, 2H), 0.9 (d, 6H).
  • 12
  • [ 5470-11-1 ]
  • [ 21834-92-4 ]
  • 5-methyl-2-phenyl-2-hexenal oxime [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In ethanol; dichloromethane; water; EXAMPLE 11 (R)-1-(2-((((5-Methyl-2-phenyl-2-hexen-1-ylidene)amino)oxy)ethyl)-3-piperidinecarboxy acid hydrochloride To a solution of <strong>[21834-92-4]5-methyl-2-phenyl-2-hexenal</strong> (5.0 g, 27 mmol) and hydroxylammonium chloride (3.7 g, 53 mmol) in a mixture of 96% ethanol (20 ml) and water (5 ml) was carefully added a solution of sodium carbonate (11.2 g, 106 mmol) in water (30 ml). The resulting mixture was stirred for 2h, the precipitated compound was filtered off and suspended in dichloromethane (500 ml). The suspension was filtered and the solvent evaporated from the filtrate in vacuo to give 4.1 g of <strong>[21834-92-4]5-methyl-2-phenyl-2-hexenal</strong> oxime.
  • 13
  • [ 1352211-40-5 ]
  • [ 21834-92-4 ]
  • [ 1352210-59-3 ]
  • 14
  • [ 21834-92-4 ]
  • [ 1422373-83-8 ]
  • 15
  • [ 21834-92-4 ]
  • [ 1422374-11-5 ]
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