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[ CAS No. 67191-35-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67191-35-9
Chemical Structure| 67191-35-9
Chemical Structure| 67191-35-9
Structure of 67191-35-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67191-35-9 ]

CAS No. :67191-35-9 MDL No. :MFCD20384496
Formula : C11H14O Boiling Point : -
Linear Structure Formula :H2CCHC6H4OCH(CH3)2 InChI Key :SXCKVSZTZAMSRS-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :5461811
Synonyms :

Calculated chemistry of [ 67191-35-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.64
TPSA : 9.23 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) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.101 mg/ml ; 0.000625 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0732 mg/ml ; 0.000451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0652 mg/ml ; 0.000402 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 67191-35-9 ]

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 [ 67191-35-9 ]

* 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 [ 67191-35-9 ]
  • Downstream synthetic route of [ 67191-35-9 ]

[ 67191-35-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1779-49-3 ]
  • [ 22921-58-0 ]
  • [ 67191-35-9 ]
YieldReaction ConditionsOperation in experiment
3.66 g
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at 20℃; for 4 h;
Stage #2: for 1 h;
Synthesis of 1-isopropoxy-2-vinylbenzene. A suspension of 15.65 g of methyl triphenylphosphonium bromide in 100 mL of dry THE was treated at room temperature with 19.0 mL of n-BuLi (2.5 M solution in n-hexane). The resulting orange solution was stirred for 4 hours. Then, a solution of 6.00 g (36.5mmol) of 2-isopropoxybenzaldehyde in 25 mL of dry THE was added dropwise. Upon addition, a white precipitate formed. The suspension was stirred for 1 hour and concentrated in vacuo to give a viscous yellow oil that was purified by passing through a short column of Si02 (heptane) then vacuum distillation to yield 3.66 g of 1-isopropoxy-2-vinylbenzene as a colorless liquid. 1H-NMR (300 MHz, CDCI3): 51.27 (d, J=6.1 Hz, 6H), 4.47 (m, 1H), 5.15 (dd, Ji=11.2 Hz, J2=1.6 Hz, 1H), 5.65 (dd, Ji=17.8Hz, J2=1.6 Hz, IH), 6.78—6.88 (m, 2H), 6.92—7.05 (m, 1H), 7.08—7.16 (m, IH), 7.40 (dd, J1=7.6 Hz, J2=1.7 Hz, 1H). GC-MS: >99.0percent MS (El): 162.
Reference: [1] Organometallics, 2018, vol. 37, # 14, p. 2212 - 2216
[2] Chemistry - A European Journal, 2004, vol. 10, # 3, p. 777 - 784
[3] Patent: WO2015/155593, 2015, A1, . Location in patent: Page/Page column 50
  • 2
  • [ 66021-95-2 ]
  • [ 70201-81-9 ]
  • [ 67191-35-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 10, p. 2712 - 2715[2] Angew. Chem., 2018, vol. 130, p. 2742 - 2745,4
  • 3
  • [ 533-58-4 ]
  • [ 70201-81-9 ]
  • [ 67191-35-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 10, p. 2712 - 2715[2] Angew. Chem., 2018, vol. 130, p. 2742 - 2745,4
  • 4
  • [ 857335-90-1 ]
  • [ 70201-81-9 ]
  • [ 67191-35-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 10, p. 2712 - 2715[2] Angew. Chem., 2018, vol. 130, p. 2742 - 2745,4
  • 5
  • [ 592-41-6 ]
  • [ 301224-40-8 ]
  • [ 1885-81-0 ]
  • [ 67191-35-9 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 16, p. 5380 - 5391
  • 6
  • [ 172222-30-9 ]
  • [ 67191-35-9 ]
  • [ 203714-71-0 ]
Reference: [1] Patent: US2007/179307, 2007, A1, . Location in patent: Page/Page column 3-4
  • 7
  • [ 67191-35-9 ]
  • [ 203714-71-0 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 12, p. 4510 - 4517
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