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[ CAS No. 5651-47-8 ] {[proInfo.proName]}

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Chemical Structure| 5651-47-8
Chemical Structure| 5651-47-8
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Product Details of [ 5651-47-8 ]

CAS No. :5651-47-8 MDL No. :MFCD09038906
Formula : C10H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DLYVSJDCQZVKMD-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :138552
Synonyms :

Calculated chemistry of [ 5651-47-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.98
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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.14 mg/ml ; 0.000855 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0429 mg/ml ; 0.000262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.427 mg/ml ; 0.0026 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 5651-47-8 ]

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 [ 5651-47-8 ]

* 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.

  • Upstream synthesis route of [ 5651-47-8 ]
  • Downstream synthetic route of [ 5651-47-8 ]

[ 5651-47-8 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 5433-01-2 ]
  • [ 124-38-9 ]
  • [ 5651-47-8 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With magnesium In tetrahydrofuran at 50 - 60℃;
Stage #2: for 0.666667 h;
Stage #3: With hydrogenchloride In tetrahydrofuran; water
Intermediate C. Method A: 3-Isopropylbenzoic acid (C-a). To a solution of l-bromo-3-isopropylbenzene (1.24 g, 6.23 mmol) in THF (18 ml) was added magnesium wire (0.151 g, 1 eq.). The mixture was heated to 50 to 600C until the magnesium was dissolved. To this solution was added an excess of solid CO2 and after 40 min the reaction mixture was acidified with IM aq. HCl. The product was extracted into DCM, the organic layer was dried over MgSO4 and evaporated, yielding the target product (1.07 g <n="127"/>(quantitative)). 1H-NMR (CDCl3) δ (ppm) 8.00 (s, IH), 7.95 (d, IH), 7.49 (d, IH), 7.41 (t, IH), 3.00 (m, IH), 1.30 (d, 6H).
92%
Stage #1: With tert.-butyl lithium In diethyl ether; pentane at -78℃; for 0.166667 h;
Stage #3: With hydrogenchloride In diethyl ether; water; pentane
Method 72; 3-Isopropylbenzoic acid; A solution of l-bromo-3-isopropylbenzene (500 mg, 2.51 mmol) in pentane/ether (1:1; 8 ml) was treated with t-butyllithium (1.7 M in pentane, 3.0 ml) at -78 °C. The mixture was stirred at -78 0C for 10 min and then CO2 (g) was bubbled into the mixture for several minutes. The reaction was quenched with 10percent HCl and extracted with EtOAc. The organic layer was dried with NaCl (sat) then Na2SO4 (s). The solvents were removed under reduced pressure to give a white solid (379 mg, 92percent); m/z 166.
Reference: [1] Patent: WO2007/75896, 2007, A2, . Location in patent: Page/Page column 125-126
[2] Patent: WO2006/40568, 2006, A1, . Location in patent: Page/Page column 73
[3] Journal of Organic Chemistry, 1972, vol. 37, # 1, p. 126 - 131
[4] Angewandte Chemie - International Edition, 2012, vol. 51, # 3, p. 794 - 797
  • 2
  • [ 108-20-3 ]
  • [ 65-85-0 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of the American Chemical Society, 1939, vol. 61, p. 1010,1014
  • 3
  • [ 64-18-6 ]
  • [ 98-82-8 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
  • [ 2438-04-2 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 14, p. 2437 - 2439
  • 4
  • [ 5433-01-2 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 3763,3764
[2] Patent: WO2007/27842, 2007, A1, . Location in patent: Page/Page column 121-122
  • 5
  • [ 40751-59-5 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 3763,3764
  • 6
  • [ 61843-02-5 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of Organic Chemistry, 1965, vol. 30, p. 2386 - 2387
  • 7
  • [ 99-88-7 ]
  • [ 5651-47-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 3, p. 794 - 797
  • 8
  • [ 51605-97-1 ]
  • [ 5651-47-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 3, p. 794 - 797
  • 9
  • [ 30951-66-7 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of Organic Chemistry, 1972, vol. 37, # 1, p. 126 - 131
  • 10
  • [ 98-82-8 ]
  • [ 124-38-9 ]
  • [ 5651-47-8 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 92, p. 14360 - 14363
  • 11
  • [ 98-82-8 ]
  • [ 1822-71-5 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
  • 12
  • [ 98-82-8 ]
  • [ 4522-40-1 ]
  • [ 826-55-1 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
  • [ 2438-04-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
[2] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
  • 13
  • [ 98-82-8 ]
  • [ 88982-51-8 ]
  • [ 826-55-1 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
  • [ 2438-04-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
  • 14
  • [ 98-82-8 ]
  • [ 2875-37-8 ]
  • [ 826-55-1 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
  • [ 2438-04-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
  • 15
  • [ 98-82-8 ]
  • [ 1822-71-5 ]
  • [ 826-55-1 ]
  • [ 536-66-3 ]
  • [ 5651-47-8 ]
  • [ 2438-04-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1079,1080, 1084
  • 16
  • [ 5651-47-8 ]
  • [ 34246-57-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 3, p. 794 - 797
  • 17
  • [ 5651-47-8 ]
  • [ 40428-87-3 ]
Reference: [1] Patent: WO2013/49585, 2013, A1,
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