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[ CAS No. 15764-16-6 ] {[proInfo.proName]}

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Chemical Structure| 15764-16-6
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Product Details of [ 15764-16-6 ]

CAS No. :15764-16-6 MDL No. :MFCD00003340
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :GISVICWQYMUPJF-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :61814
Synonyms :

Calculated chemistry of [ 15764-16-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.76
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.267 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.316 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.11 mg/ml ; 0.000818 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 15764-16-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15764-16-6 ]

* 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 [ 15764-16-6 ]
  • Downstream synthetic route of [ 15764-16-6 ]

[ 15764-16-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15764-16-6 ]
  • [ 16308-92-2 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium tetrahydroborate In methanol at 0℃; for 1 h;
Reference Example 58
(2,4-dimethylphenyl)methanol
To a solution (100 mL) of 2,4-dimethylbenzaldehyde (10.4 g) in methanol was added sodium borohydride (0.83 g) at 0°C.
The reaction mixture was stirred at 0°C for 1 hr, and the reaction mixture was concentrated under reduced pressure.
Water was added to the residue, and the mixture was extracted with ethyl acetate.
The extract was washed with a saturated aqueous sodium hydrogen carbonate solution, water and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give the title compound as a colorless oil (yield 10.8 g, yield quantitative).
1H-NMR (CDCl3) δ: 1.55 (1H, t, J = 5.4 Hz), 2.31 (3H, s), 2.33 (3H, s), 4.64 (2H, d, J = 5.4 Hz), 6.98-7.00 (2H, m), 7.19-7.22 (1H, m).
Reference: [1] Patent: EP1787991, 2007, A1, . Location in patent: Page/Page column 45
[2] Journal of the Chemical Society, 1907, vol. 91, p. 759
[3] Advanced Synthesis and Catalysis, 2007, vol. 349, # 10, p. 1633 - 1636
[4] Patent: EP1510512, 2005, A1, . Location in patent: Page/Page column 5-6
[5] Chemistry Letters, 2010, vol. 39, # 5, p. 500 - 501
  • 2
  • [ 15764-16-6 ]
  • [ 16308-92-2 ]
  • [ 611-01-8 ]
Reference: [1] Gazzetta Chimica Italiana, 1902, vol. 32 II, p. 467
[2] Journal of the American Chemical Society, 1901, vol. 23, p. 600
  • 3
  • [ 15764-16-6 ]
  • [ 1685-81-0 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 3, p. 677 - 682
[3] Bulletin de la Societe Chimique de France, 1965, p. 785 - 787
[4] Patent: US2011/53974, 2011, A1,
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