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

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3d Animation Molecule Structure of 21834-92-4
Chemical Structure| 21834-92-4
Chemical Structure| 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 ]

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 Ų

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   1~36

  • 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 ]
  • 16
  • [ 21834-92-4 ]
  • [ 1422374-12-6 ]
  • 17
  • [ 21834-92-4 ]
  • C24H28O3 [ No CAS ]
  • 18
  • [ 21834-92-4 ]
  • [ 1422374-13-7 ]
  • 19
  • [ 21834-92-4 ]
  • (4Z)-7-methyl-1,4-diphenyloct-4-en-1-one O-perfluorobenzoyl oxime [ No CAS ]
  • 20
  • [ 21834-92-4 ]
  • (4Z)-7-methyl-1,4-diphenyloct-4-en-1-one oxime [ No CAS ]
  • 21
  • [ 402-43-7 ]
  • [ 21834-92-4 ]
  • C20H19F3O [ No CAS ]
  • 22
  • [ 5653-30-5 ]
  • [ 21834-92-4 ]
  • (5E)-2-(1,3-dithiolan-2-ylidene)-7-methyl-1,4-diphenylocta-3,5-dien-1-one [ No CAS ]
  • (5E)-2-(1,3-dithiolan-2-ylidene)-7-methyl-1,4-diphenylocta-3,5-dien-1-one [ No CAS ]
  • 23
  • [ 110-87-2 ]
  • [ 21834-92-4 ]
  • (2E)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenylhex-2-en-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% Dihydropyran(0.500g, 0.54 mL, 5.94 mmol) and 0.3 mL THF were cooled to -78 C in a dry ice/acetone bathfor 10 minutes prior to the drop-wise addition of 1.7 M t-butyl lithium in pentane (3.84 mL, 6.5mmol). After five minutes the reaction was warmed to 0 C in an ice-water bath for 30 minutes. THF was added (0.2 mL) and reaction mixture was cooled back to -78 C. 5-Methyl-2-phenyl-2-hexenal (1.25 mL, 1.22 g, 6.5 mmol) was added drop-wise via syringe to the cold solution. Thereaction and stirred for five minutes and then warmed back to 0 C. The reaction mixture wasquenched with water (30 mL) and diluted with ethyl acetate (30 mL). The two layers wereseparated and the aqueous layer was extracted two times with ethyl acetate (2 × 30 mL). Thecombined organic layers were washed with brine, dried over MgSO4, filtered and concentrated toyield 1.76g of clear yellow oil. The crude product was purified by flash chromatography (8:1hexanes/ethyl acetate, Rf 0.42) to yield 77% yield of 15c clear oil (1.25 g, 4.6 mmol). ). 1H NMR(400 MHz, CDCl3): delta 7.30 (2H, m), 7.25 (1H, m), 7.11 (2H,m), 5.84 (1H, dt, J = 7.43, 1.17 Hz),4.66 (1H, d, J = 3.8 Hz), 4.64 (1H, broad s), 3.95 (2H, m), 2.22 (1H, broad singlet), 1.94 (2H,m), 1.83 (2H, m), 1.74 (2H, m), 1.63 (1H, septet, J = 6.65 Hz), 0.85 (3H, d, J = 6.65 Hz), 0.83(3H, d, J = 6.65 Hz); 13C NMR (100 MHz, CDCl3): delta 152.90 (C), 141.0 (C), 138.60 (C), 129.40(CH), 128.43 (CH), 127.72 (CH), 126.64 (CH), 97.90 (CH), 76.58 (CH), 66.27 (CH2), 37.60(CH2), 28.69 (CH), 22.41 (CH2), 22.33 (CH3), 19.95 (CH2); IR: 3427, 2953, 2870, 1675, 1403,1231, 1062 cm-1; HRMS calculated for C18H24O2 (M+Na)+ 295.1674, observed 295.1642
  • 24
  • [ 21834-92-4 ]
  • trans-5-isobutyl-6-phenyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one [ No CAS ]
  • 25
  • [ 21834-92-4 ]
  • trans-5-isobutyl-6-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-7(2H)-one-4,4,6-d3 [ No CAS ]
  • 26
  • [ 21834-92-4 ]
  • (E)-1-(5,6-Dihydro-4H-pyran-2-yl)-5-methyl-2-phenyl-hex-2-en-1-one [ No CAS ]
  • 27
  • [ 30066-93-4 ]
  • [ 21834-92-4 ]
  • C19H23N3O3 [ No CAS ]
  • 28
  • C23H32OSi [ No CAS ]
  • [ 21834-92-4 ]
  • (2S,5R)-7,7-dimethyl-2-((E)-4-methyl-1-phenylpent-1-enyl)-4-methylene-5-phenyloxocane [ No CAS ]
  • 29
  • [ 21834-92-4 ]
  • (E)-5-methyl-2-phenylhex-2-enenitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With acetic acid; hydroxylamine-O-sulfonic acid; In water; at 50℃; for 6h; General procedure: In a 10 mL round bottom flask at 0 C, aldehyde (1.0 mmol, 1.0 equiv) and NH2OSO3H (1.1 mmol, 1.1 equiv) were dissolved in 4 mL of H2O with acetic acid (1.0 mmol, 1 equiv). The reaction was stirred at 50 C for 6 h or until complete conversion by TLC. The reaction was quenched with aqueous 10% NaHCO3 (1 mL) and the resulting mixture was extracted with EtOAc (3*10 mL), dried (Na2SO4), filtered, and concentrated by rotary evaporation to afford the crude product. The product was directly characterized unless traces of impurities required purification by automated silica gel flash chromatography (three examples).
  • 30
  • [ 1779-49-3 ]
  • [ 21834-92-4 ]
  • (Z)-(6-methylhepta-1,3-dien-3-yl)benzene [ No CAS ]
  • 31
  • [ 21834-92-4 ]
  • (Z)-3-methyl-6-(4-methyl-1-phenylpent-1-en-1-yl)-4-phenyl-5,6-dihydro-2H-pyran-2-one [ No CAS ]
  • 32
  • [ 52090-56-9 ]
  • [ 21834-92-4 ]
  • 3-(2-iodo-5-isopropyl-3-phenyl-1H-pyrrol-1-yl)-6-methoxy-2-methylpyridine [ No CAS ]
  • 33
  • [ 21834-92-4 ]
  • [ 1639-31-2 ]
  • 2-iodo-5-isopropyl-3-phenyl-1-(3,4,5-trimethylphenyl)-1H-pyrrole [ No CAS ]
  • 34
  • [ 21834-92-4 ]
  • C35H30O2 [ No CAS ]
  • 35
  • [ 21834-92-4 ]
  • C17H20O3 [ No CAS ]
  • 36
  • [ 21834-92-4 ]
  • [ 4301-14-8 ]
  • C15H18O [ No CAS ]
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