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[ CAS No. 76937-26-3 ] {[proInfo.proName]}

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Chemical Structure| 76937-26-3
Chemical Structure| 76937-26-3
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Product Details of [ 76937-26-3 ]

CAS No. :76937-26-3 MDL No. :MFCD01863497
Formula : C13H16O Boiling Point : -
Linear Structure Formula :- InChI Key :AWYXNIWXOXKRDQ-UHFFFAOYSA-N
M.W : 188.27 Pubchem ID :3404327
Synonyms :

Calculated chemistry of [ 76937-26-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.72
TPSA : 17.07 Ų

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) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0676 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0352 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00612 mg/ml ; 0.0000325 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 76937-26-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 76937-26-3 ]

* 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 [ 76937-26-3 ]

[ 76937-26-3 ] Synthesis Path-Downstream   1~42

  • 1
  • [ 76937-26-3 ]
  • [ 66324-75-2 ]
YieldReaction ConditionsOperation in experiment
With amalgamated zinc; ethanol
Multi-step reaction with 2 steps 1: 76 percent / boron trifluoride-diethyl ether / 6 h / 20 °C 2: 85 percent / Raney nickel / ethanol / 8 h / Heating
  • 3
  • [ 76937-26-3 ]
  • 2-butyl-3-pentyl-indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
ueber 2-Butyl-1-pentyl-indan-1-ol;
  • 4
  • [ 76937-26-3 ]
  • [ 5728-93-8 ]
YieldReaction ConditionsOperation in experiment
With bromine In tetrachloromethane
  • 5
  • [ 354529-99-0 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid In dichloromethane at 50 - 60℃; for 1h; Yield given;
18.5 g With sulfuric acid at 50 - 60℃; for 1h;
YieldReaction ConditionsOperation in experiment
With carbon disulfide; aluminium trichloride
YieldReaction ConditionsOperation in experiment
Hydrogenation;
  • 8
  • [ 1129-65-3 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
18% With water at 220℃; for 4h;
  • 9
  • [ 102-82-9 ]
  • [ 83-33-0 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
93% With 5%-palladium/activated carbon In toluene at 120℃; for 40h; Inert atmosphere; regioselective reaction;
83% With ruthenium trichloride; triphenylphosphine In 1,4-dioxane at 180℃; for 40h;
  • 10
  • [ 845777-11-9 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
72% With antimony pentafluoride; fluorosulphonic acid In various solvent(s) at 0℃; for 0.166667h;
  • 11
  • [ 76937-26-3 ]
  • [ 540-63-6 ]
  • [ 926925-71-5 ]
YieldReaction ConditionsOperation in experiment
76% With boron trifluoride diethyl etherate at 20℃; for 6h;
  • 12
  • 2-butyl-3-methoxy-1H-indene [ No CAS ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride In tetrahydrofuran at 75℃; for 4h;
  • 13
  • [ 951402-69-0 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 98 percent / triethylamine / ethyl acetate / 72 h / 20 °C 2: 95 percent / aq. HCl / tetrahydrofuran / 4 h / 75 °C
  • 14
  • [ 942-92-7 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic anhydride / 5 h / 80 °C 2: 18.5 g / conc. H2SO4 / 1 h / 50 - 60 °C
Multi-step reaction with 2 steps 1: acetic anhydride / 4 h / 80 °C 2: H2SO4 / CH2Cl2 / 1 h / 50 - 60 °C
  • 15
  • [ 76937-26-3 ]
  • [ 926925-75-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 76 percent / boron trifluoride-diethyl ether / 6 h / 20 °C 2: 85 percent / Raney nickel / ethanol / 8 h / Heating 3: 85 percent / NH3; Na / ethanol; tetrahydrofuran / -75 °C
  • 16
  • [ 76937-26-3 ]
  • ethyl 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 76 percent / boron trifluoride-diethyl ether / 6 h / 20 °C 2: 85 percent / Raney nickel / ethanol / 8 h / Heating 3: 85 percent / NH3; Na / ethanol; tetrahydrofuran / -75 °C 4: 63 percent / CuSO4 / cyclohexane / 6 h / Heating
  • 17
  • [ 76937-26-3 ]
  • 4-butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / boron trifluoride-diethyl ether / 6 h / 20 °C 2: 85 percent / Raney nickel / ethanol / 8 h / Heating 3: 85 percent / NH3; Na / ethanol; tetrahydrofuran / -75 °C 4: 63 percent / CuSO4 / cyclohexane / 6 h / Heating 5: 84 percent / NaOH / ethanol / 20 °C
  • 18
  • [ 76937-26-3 ]
  • C17H26Br2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 76 percent / boron trifluoride-diethyl ether / 6 h / 20 °C 2: 85 percent / Raney nickel / ethanol / 8 h / Heating 3: 85 percent / NH3; Na / ethanol; tetrahydrofuran / -75 °C 4: 63 percent / CuSO4 / cyclohexane / 6 h / Heating 5: Br2 / CCl4
  • 19
  • [ 100-39-0 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 453 mg / Ph3P; CuI / Pd2(dba)3*CHCl3 / tetrahydrofuran; hexamethylphosphoric acid triamide / 15 h / 20 °C 2: 72 percent / FSO3H*SbF5 / various solvent(s) / 0.17 h / 0 °C
  • 20
  • [ 134810-60-9 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 453 mg / Ph3P; CuI / Pd2(dba)3*CHCl3 / tetrahydrofuran; hexamethylphosphoric acid triamide / 15 h / 20 °C 2: 72 percent / FSO3H*SbF5 / various solvent(s) / 0.17 h / 0 °C
  • 21
  • [ 76937-26-3 ]
  • (+/-)-1<i>r</i>-ethyl-2<i>c</i>-butyl-indan [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: palladium/BaSO4; cyclohexane / Hydrogenation
  • 22
  • [ 76937-26-3 ]
  • (+/-)-2<i>c</i>-Butyl-1<i>r</i>-pentyl-indan [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ueber 2-Butyl-1-pentyl-indan-1-ol 2: palladium/BaSO4; cyclohexane / Hydrogenation
  • 23
  • [ 76937-26-3 ]
  • 2-Butyl-3-dimethylamino-1-indanon [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Br2 / CCl4 2: ethanol
  • 24
  • [ 1174039-86-1 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
86% With methanol; sodium hydroxide at 20℃; for 24h;
  • 25
  • [ 76937-26-3 ]
  • [ 1217293-61-2 ]
  • (+/-)-3-butyl-3,4-dihydroisocoumarin [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 19% 2: 5% With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; regioselective reaction;
  • 26
  • [ 76937-26-3 ]
  • [ 1243122-00-0 ]
  • [ 1217293-69-0 ]
  • [ 1217293-72-5 ]
YieldReaction ConditionsOperation in experiment
With D-glucose 6-phosphate; Leuconostoc mesenteroides glucose 6-phosphate dehydrogenase; Thermobifida fusca phenylacetone monooxygenase M446G mutant; NADPH In water at 40℃; for 144h; aq. Tris/HCl buffer; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;
  • 27
  • [ 76937-26-3 ]
  • [ 1243122-00-0 ]
  • [ 1217293-69-0 ]
  • (S)-3-butyl-3,4-dihydroisocoumarin [ No CAS ]
  • [ 1217293-72-5 ]
YieldReaction ConditionsOperation in experiment
With D-glucose 6-phosphate; Leuconostoc mesenteroides glucose 6-phosphate dehydrogenase; Thermobifida fusca phenylacetone monooxygenase M446G mutant; NADPH In methanol; water at 40℃; for 144h; aq. Tris/HCl buffer; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;
  • 28
  • p-fluorobenzaldehyde N-(tert-butoxycarbonyl)imine [ No CAS ]
  • [ 76937-26-3 ]
  • tert-butyl ((S)-((R)-2-butyl-1-oxo-2,3-dihydro-1H-inden-2-yl)(4-fluorophenyl)methyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With (R,R)-(-)-2,6-bis[2-(hydroxyldiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenole; diethylzinc In tetrahydrofuran; hexane at 80℃; for 16h; Inert atmosphere; Molecular sieve; Sealed tube; enantioselective reaction;
  • 29
  • [ 870-50-8 ]
  • [ 76937-26-3 ]
  • C23H34N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With 2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2(hydroxydiphenylmethyl)pyrrolidin-1-yl)methyl)-4-methylphenol; diethylzinc; 1,2-bis(diphenylphosphinoyl)ethane In toluene at 40℃; Molecular sieve; enantioselective reaction;
  • 30
  • [ 76937-26-3 ]
  • 2-butyl-1-methyl-2,3-dihydro-1H-indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: tetrahydrofuran; diethyl ether / 3.5 h / 0 - 23 °C / Schlenk technique; Inert atmosphere 1.2: Schlenk technique; Inert atmosphere; Reflux 2.1: hydrogen; C23H43IrN2OP(1+)*C32H12BF24(1-) / dichloromethane / 24 h / 23 °C / 7500.75 Torr / Autoclave
  • 31
  • methyllithium lithium bromide [ No CAS ]
  • [ 76937-26-3 ]
  • 2-butyl-3-methyl-1H-indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% Stage #1: methyllithium lithium bromide; 2-butyl-2,3-dihydro-1H-inden-1-one In tetrahydrofuran; diethyl ether at 0 - 23℃; for 3.5h; Schlenk technique; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In toluene Schlenk technique; Inert atmosphere; Reflux;
  • 32
  • 2-benzyl-1-(2,3,4,5,6-pentamethylphenyl)hexan-1-one [ No CAS ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bromine / acetic acid / 0.17 h / 25 °C / Schlenk technique; Inert atmosphere 2: methoxybenzene; trifluorormethanesulfonic acid / 1.5 h / 100 °C / Sealed tube
  • 33
  • 2-benzyl-2-bromo-1-(2,3,4,5,6-pentamethylphenyl)hexan-1-one [ No CAS ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
24% With trifluorormethanesulfonic acid; methoxybenzene at 100℃; for 1.5h; Sealed tube; 2-Butyl-2,3-dihydro-1H-inden-1-one 28 To a 2-5 mL Biotage microwave vial equipped with a stirrer bar was added ketone 27(66.5 mg, 0.16 mmol), anisole (53 μL, 0.49 mmol) and TfOH (17.0 μL, 0.19 mmol)sequentially in the open atmosphere. The reaction vessel was sealed with a microwave vial cap(containing a ResealTM septum) and heated to 100 °C in a preheated oil bath for 1 h 30 minutes.The reaction was cooled to RT and ice (250 mg) added. The mixture was extracted with CH2Cl2(2 10 mL) and the combined organics washed with sat. aq. NaHCO3 (10 mL), dried (MgSO4)and concentrated in vacuo. Purification by flash column chromatography (SiO2, eluent load,Pentane:Et2O, 95:5) afforded ketone 28 (7.2 mg, 24%) as a colourless oil.
  • 34
  • [ 2040-01-9 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydroxide / water; ethanol / 16.08 h 2: 10% palladium hydroxide on charcoal / ethyl acetate / 0.75 h / Schlenk technique; Inert atmosphere 3: potassium hydroxide; bis(1,5-cyclooctadiene)diiridium(I) dichloride; o-phenylenebis(diphenylphosphine) / 24 h / 85 °C / Sealed tube; Inert atmosphere 4: bromine / acetic acid / 0.17 h / 25 °C / Schlenk technique; Inert atmosphere 5: methoxybenzene; trifluorormethanesulfonic acid / 1.5 h / 100 °C / Sealed tube
  • 35
  • [ 113450-88-7 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 10% palladium hydroxide on charcoal / ethyl acetate / 0.75 h / Schlenk technique; Inert atmosphere 2: potassium hydroxide; bis(1,5-cyclooctadiene)diiridium(I) dichloride; o-phenylenebis(diphenylphosphine) / 24 h / 85 °C / Sealed tube; Inert atmosphere 3: bromine / acetic acid / 0.17 h / 25 °C / Schlenk technique; Inert atmosphere 4: methoxybenzene; trifluorormethanesulfonic acid / 1.5 h / 100 °C / Sealed tube
  • 36
  • 1-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropan-1-one [ No CAS ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium hydroxide; bis(1,5-cyclooctadiene)diiridium(I) dichloride; o-phenylenebis(diphenylphosphine) / 24 h / 85 °C / Sealed tube; Inert atmosphere 2: bromine / acetic acid / 0.17 h / 25 °C / Schlenk technique; Inert atmosphere 3: methoxybenzene; trifluorormethanesulfonic acid / 1.5 h / 100 °C / Sealed tube
  • 37
  • [ 2039-88-5 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 1.2: 1 h / -78 - 0 °C 2.1: Dess-Martin periodane / dichloromethane / 0.5 h / 0 - 20 °C 3.1: diphenyl hydrogen phosphate; di-μ-chlorotetrakis(η2-ethylene)dirhodium(I); C13H14N2; triphenylphosphine / chlorobenzene / 48 h / 140 °C
  • 38
  • [ 110-62-3 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 1.2: 1 h / -78 - 0 °C 2.1: Dess-Martin periodane / dichloromethane / 0.5 h / 0 - 20 °C 3.1: diphenyl hydrogen phosphate; di-μ-chlorotetrakis(η2-ethylene)dirhodium(I); C13H14N2; triphenylphosphine / chlorobenzene / 48 h / 140 °C
  • 39
  • [ 1073174-97-6 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Dess-Martin periodane / dichloromethane / 0.5 h / 0 - 20 °C 2: diphenyl hydrogen phosphate; di-μ-chlorotetrakis(η2-ethylene)dirhodium(I); C13H14N2; triphenylphosphine / chlorobenzene / 48 h / 140 °C
  • 40
  • [ 1588511-60-7 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
45% With diphenyl hydrogen phosphate; di-μ-chlorotetrakis(η2-ethylene)dirhodium(I); C13H14N2; triphenylphosphine In chlorobenzene at 140℃; for 48h;
  • 41
  • [ 40138-16-7 ]
  • [ 693-02-7 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
54% With bis[chlorido(η2,η2-cycloocta-1,5-diene)rhodium(I)]; triethylamine In ethanol at 80℃; for 16h; Inert atmosphere; Schlenk technique; diastereoselective reaction;
  • 42
  • [ 627-27-0 ]
  • [ 6351-10-6 ]
  • [ 76937-26-3 ]
YieldReaction ConditionsOperation in experiment
84% With Cp*Ir(6,6'-dionato-2,2'-bipyridine)(H2O); Cs2CO3 In tert-Amyl alcohol at 125℃; for 12h; Schlenk technique; 4.2. General procedure for the cross-coupling of secondary alcoholswith alkenyl primary alcohols catalyzed by [Cp*Ir(2,20-bpyO)(H2O)](cat. 10) (Tables 1-3). General procedure: To an oven-dried 25 mL Schlenk tube were added secondaryalcohol (1 mmol), alkenyl alcohol (1.2 mmol), catal (0.01 mmol,1 mol%), Cs2CO3 (98 mg, 0.3 mmol, 0.3 equiv) and tert-amyl alcohol(1 mL). The mixture of reaction was heated under 125 C in an oilbath for 12 h. The reaction mixture was cooled to ambient temperature,concentrated in vacuo and purified by flash column chromatographywith hexanes/ethyl acetate to afford thecorresponding product.1-phenylhexan-1-one (3aa) [16b]. Purified by flash columnchromatography on silica gel (ethyl acetate/hexanes = 1/100);88% yield (155 mg)
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