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[ CAS No. 104750-61-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104750-61-0
Chemical Structure| 104750-61-0
Chemical Structure| 104750-61-0
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Product Details of [ 104750-61-0 ]

CAS No. :104750-61-0 MDL No. :MFCD07772954
Formula : C12H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UPWUNVDPYBAGNH-UHFFFAOYSA-N
M.W :192.25 Pubchem ID :13516004
Synonyms :

Calculated chemistry of [ 104750-61-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.89
TPSA : 26.3 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.85

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.208 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.0942 mg/ml ; 0.00049 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0161 mg/ml ; 0.0000836 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 104750-61-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104750-61-0 ]

* 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 [ 104750-61-0 ]

[ 104750-61-0 ] Synthesis Path-Downstream   1~31

  • 1
  • [ 22084-89-5 ]
  • [ 104750-61-0 ]
  • 2
  • [ 615-37-2 ]
  • [ 104089-16-9 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
90% In N,N-dimethyl acetamide; benzene at 60℃; for 1h;
  • 3
  • [ 95-46-5 ]
  • [ 27374-25-0 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
With zinc(II) chloride 1.) ether, vac., room temp.; 2.) THF, room temp.; Yield given. Multistep reaction;
  • 4
  • [ 95-46-5 ]
  • [ 911641-23-1 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
83% In tetrahydrofuran Ambient temperature;
  • 5
  • 2-methyl-cinnamic acid ethyl ester [ No CAS ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In ethanol
  • 6
  • [ 104750-61-0 ]
  • [ 17356-08-0 ]
  • [ 109-94-4 ]
  • [ 168285-27-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium Multistep reaction;
YieldReaction ConditionsOperation in experiment
Rk. m. CH3I (Grignard-Rk.);
  • 8
  • [ 105-36-2 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
With zinc; benzene anschliessend Behandeln mit wss. Schwefelsaeure und Erhitzen des Reaktionsprodukts mit wenig Toluol-sulfonsaeure-(4);
  • 9
  • [ 615-37-2 ]
  • [ 3054-95-3 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
87% With N-Methyldicyclohexylamine In N,N-dimethyl acetamide; water at 90℃; for 6h;
81% With tributyl-amine; tetrabutyl-ammonium chloride In N,N-dimethyl-formamide at 90℃; for 2.5h;
  • 10
  • [ 3054-95-3 ]
  • [ 95-46-5 ]
  • [ 104750-61-0 ]
  • 1-((E)-3,3-Diethoxy-propenyl)-2-methyl-benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In N,N-dimethyl-formamide at 110℃; for 20h;
  • 11
  • [ 104750-61-0 ]
  • [ 14902-36-4 ]
YieldReaction ConditionsOperation in experiment
With diisobutylaluminium hydride In diethyl ether; toluene at -78℃;
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h;
  • 12
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 611-15-4 ]
  • [ 104750-61-0 ]
  • 2-(2-methylphenyl)propanoic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,2-bis(di-tert-butylphosphino)benzene; methanesulfonic acid In toluene for 12h; Heating; Title compound not separated from byproducts;
  • 13
  • [ 104750-61-0 ]
  • 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{(1R,4S,5S,7R)-5-(3-hydroxyphenyl)-4-methyl-2-[3-(2-methylphenyl)propyl]-2-azabicyclo[3.3.1]non-7-yl}propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: diisobutylaluminum hydride / diethyl ether; toluene / -78 °C 2: oxalyl chloride; DMSO; Et3N / CH2Cl2 / -78 - 20 °C 3: sodium triacetoxyborohydride / CH2Cl2 / 20 °C
  • 14
  • [ 104750-61-0 ]
  • [ 19564-40-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diisobutylaluminum hydride / diethyl ether; toluene / -78 °C 2: oxalyl chloride; DMSO; Et3N / CH2Cl2 / -78 - 20 °C
  • 15
  • [ 2373-76-4 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: HCl / diethyl ether / Heating 2: H2 / PtO2 / ethanol
  • 16
  • [ 104750-61-0 ]
  • 5-(2-Methyl-benzyl)-1H-pyrimidine-2,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) Na, 3.) conc. HCl 2: 59 percent / 20percent aq. chloroacetic acid, AcOH / 18 h / Heating
  • 17
  • [ 108-88-3 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bromination 2: 83 percent / PdCl2(o-Tol3P)2 / tetrahydrofuran / Ambient temperature
  • 18
  • [ 1071-46-1 ]
  • [ 89-95-2 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
86% With pyrrolidine; potassium hydroxide; tris(triphenylphosphine)ruthenium(II) chloride; isopropyl alcohol In toluene for 24h; Inert atmosphere; Reflux;
  • 19
  • [ 615-37-2 ]
  • [ 140-88-5 ]
  • 2-methyl-cinnamic acid ethyl ester [ No CAS ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In ethanol; acetonitrile; <i>tert</i>-butyl alcohol
  • 20
  • [ 1372783-80-6 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
89% With Raney-Nickel In ethanol at 20℃; for 1h;
  • 21
  • [ 766-92-7 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper diacetate; silver(I) acetate; [Ru(C5Me5)(MeCN)3](SbF6)2 / tert-Amyl alcohol / 24 h / 90 °C / Schlenk technique; Inert atmosphere; Sealed tube 2: Raney-Nickel / ethanol / 1 h / 20 °C
  • 22
  • [ 766-92-7 ]
  • [ 140-88-5 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper diacetate; silver(I) acetate; [Ru(C5Me5)(MeCN)3](SbF6)2 / methanol / 24 h / 120 °C / Schlenk technique; Inert atmosphere; Sealed tube 2: Raney-Nickel / ethanol / 1 h / 20 °C
  • 23
  • [ 140-88-5 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper diacetate; silver(I) acetate; [Ru(C5Me5)(MeCN)3](SbF6)2 / tert-Amyl alcohol / 24 h / 90 °C / Schlenk technique; Inert atmosphere; Sealed tube 2: Raney-Nickel / ethanol / 1 h / 20 °C
  • 24
  • [ 104750-61-0 ]
  • C14H23N [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C 3.2: 12 h / -78 - 20 °C 4.1: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 °C / Reflux
  • 25
  • [ 104750-61-0 ]
  • C14H19N [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C 3.2: 12 h / -78 - 20 °C
  • 26
  • [ 104750-61-0 ]
  • [ 21851-78-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C
  • 27
  • [ 104750-61-0 ]
  • 5,5-dimethyl-2-(o-tolyl)-1-tosylpiperidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C 3.2: 12 h / -78 - 20 °C 4.1: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 °C / Reflux 5.1: pyridine / 12 h / 0 - 20 °C 6.1: tetrabutylammonium tetrafluoroborate / 4.67 h / 25 °C / Electrolysis; Green chemistry
  • 28
  • [ 104750-61-0 ]
  • N-(2,2-dimethyl-5-(o-tolyl)pentyl)-4-methylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C 2.1: carbon tetrabromide; triphenylphosphine / dichloromethane / 0 - 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 0.5 h / -78 °C 3.2: 12 h / -78 - 20 °C 4.1: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 °C / Reflux 5.1: pyridine / 12 h / 0 - 20 °C
  • 29
  • [ 6619-57-4 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
With sodium chloride In water; dimethyl sulfoxide for 8h; Reflux;
  • 30
  • [ 89-92-9 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.25 h / 0 °C 1.2: 1 h / Reflux 2.1: sodium chloride / water; dimethyl sulfoxide / 8 h / Reflux
  • 31
  • [ 529-20-4 ]
  • [ 1099-45-2 ]
  • [ 104750-61-0 ]
YieldReaction ConditionsOperation in experiment
63% With N,N-dimethyl acetamide; palladium 10% on activated carbon; hydrogen In ethanol; water at 20℃; for 17h; chemoselective reaction;
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