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[ CAS No. 20651-72-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20651-72-3
Chemical Structure| 20651-72-3
Chemical Structure| 20651-72-3
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Product Details of [ 20651-72-3 ]

CAS No. :20651-72-3 MDL No. :MFCD17015437
Formula : C11H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BDLOUJHJYJKMON-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :13198601
Synonyms :

Calculated chemistry of [ 20651-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.79
TPSA : 37.3 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) : -4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0599 mg/ml ; 0.000336 mol/l
Class : Soluble
Log S (Ali) : -4.37
Solubility : 0.00758 mg/ml ; 0.0000425 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.076 mg/ml ; 0.000427 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.37

Safety of [ 20651-72-3 ]

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 [ 20651-72-3 ]

* 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 [ 20651-72-3 ]

[ 20651-72-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 124-38-9 ]
  • [ 54887-20-6 ]
  • [ 20651-72-3 ]
YieldReaction ConditionsOperation in experiment
(i) Mg, EtBr, Et2O, (ii) /BRN= 1900390/; Multistep reaction;
  • 2
  • [ 20651-72-3 ]
  • [ 54887-21-7 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride Heating;
YieldReaction ConditionsOperation in experiment
entspr. Amino-benzoesaeure, Diazotierung / HCl;
The aromatic carboxylic acid compound is not particularly limited, and the following can be exemplified:benzoic acid, ...2-n-propylbenzoic acid, 3-n-propylbenzoic acid, 4-n-propylbenzoic acid, 2-butylbenzoic acid, 3-butylbenzoic acid, 4-butylbenzoic acid, 2-isopropyl benzoic acid, 3-isopropyl benzoic acid, ...
YieldReaction ConditionsOperation in experiment
With nickel; sodium carbonate
  • 5
  • [ 104-13-2 ]
  • [ 20651-72-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: (i) AcOH, (ii) Br2, (iii) aq. HCl 2: (i) aq. NaNO2, H2SO4, (ii) Cu 3: (i) Mg, EtBr, Et2O, (ii) /BRN= 1900390/
  • 6
  • [ 20651-72-3 ]
  • [ 54887-22-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2 / Heating 2: benzene / Heating
  • 7
  • [ 51605-98-2 ]
  • [ 20651-72-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) aq. NaNO2, H2SO4, (ii) Cu 2: (i) Mg, EtBr, Et2O, (ii) /BRN= 1900390/
  • 8
  • [ 20651-72-3 ]
  • 3-n-butylbenzyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: borane-THF / tetrahydrofuran / 4 h / Inert atmosphere; Glovebox; Schlenk technique; Reflux 2: thionyl chloride; triethylamine / dichloromethane / 22 h / 0 - 20 °C / Schlenk technique; Inert atmosphere
  • 9
  • [ 20651-72-3 ]
  • 3-n-butylbenzylmagnesium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: borane-THF / tetrahydrofuran / 4 h / Inert atmosphere; Glovebox; Schlenk technique; Reflux 2: thionyl chloride; triethylamine / dichloromethane / 22 h / 0 - 20 °C / Schlenk technique; Inert atmosphere 3: magnesium / diethyl ether / 1.67 h / -30 - 20 °C / Inert atmosphere; Glovebox; Sealed tube
  • 10
  • [ 20651-72-3 ]
  • C48H69N3Zr [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: borane-THF / tetrahydrofuran / 4 h / Inert atmosphere; Glovebox; Schlenk technique; Reflux 2: thionyl chloride; triethylamine / dichloromethane / 22 h / 0 - 20 °C / Schlenk technique; Inert atmosphere 3: magnesium / diethyl ether / 1.67 h / -30 - 20 °C / Inert atmosphere; Glovebox; Sealed tube 4: diethyl ether; toluene / 16 h / -30 - 20 °C / Inert atmosphere; Glovebox
  • 11
  • [ 20651-72-3 ]
  • [ 1313217-90-1 ]
YieldReaction ConditionsOperation in experiment
With borane-THF In tetrahydrofuran for 4h; Inert atmosphere; Glovebox; Schlenk technique; Reflux; 5 Preparation 5: synthesis of 3-n-butylbenzyl alcohol. Under an atmosphere of nitrogen in a glove box, charge an oven dried round bottom flask with a PTFE-coated magnetic stir bar and a reflux condenser with 3-n-butylbenzoic acid (2.0 g, 1 1 .2 mmol) and 10 mL of dry, degassed THF. Add a solution of borane in tetrahydrofuran (22.4 mL, 22.4 mmol), attach a reflux condenser to the flask, and heat the mixture to reflux for 4 hours. Remove the flask from the glove box, and place under an atmosphere of nitrogen on a Schlenk line, then cool to 0° C. in an ice bath. Slowly add 5 mL of ethanol, then pour the resulting mixture into 30 mL of water, and extract with three 30 mL portions of diethyl ether. Combine and dry the diethyl ether extracts over anhydrous magnesium sulfate, filter through diatomaceous earth, and concentrate under reduced pressure to give a pale orange oil. Dissolve the oil in a minimal amount of hexane, and pass the solution through a plug of silica eluting with a 1 :1 volume/volume (v/v) mixture of ethyl acetate and hexane. Concentrate the filtrate under reduced pressure to obtain the 3-n-butylbenzyl alcohol as a pale orange oil. 1H NMR (400 MHz, Chloroform -d) d 7.28 - 7.23 (m, 1 H), 7.19 - 7.14 (m, 3H), 7.10 (dd, J = 7.5, 1 .5 Hz, 1 H), 4.65 (s, 2H), 2.63 - 2.55 (m, 2H), 1 .64 (d, J = 1 1 .9 Hz, 2H), 1 .64 - 1 .54 (m, 2H), 1 .41 - 1 .28 (m, 2H), 0.91 (t, J = 7.3 Hz, 4H). 13C NMR (101 MHz, Chloroform-d) d 143.31 , 140.76, 128.44, 127.77, 127.08, 124.26, 65.49, 35.60, 33.63, 22.38, 13.94.
  • 12
  • [ 22375-63-9 ]
  • [ 20651-72-3 ]
  • 3-butyl-N-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; for 16h;
  • 13
  • methyl 3-(but-1-en-1-yl)benzoate [ No CAS ]
  • [ 20651-72-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogen; palladium 10% on activated carbon / methanol / 5 h / 20 °C 2: sodium hydroxide / methanol; water; tetrahydrofuran / 5 h / Reflux
  • 15
  • [ 52178-50-4 ]
  • [ 20651-72-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.5 h / Inert atmosphere; Cooling with ice 1.2: 3 h / 20 °C / Inert atmosphere 2.1: hydrogen; palladium 10% on activated carbon / methanol / 5 h / 20 °C 3.1: sodium hydroxide / methanol; water; tetrahydrofuran / 5 h / Reflux
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