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[ CAS No. 1204-60-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1204-60-0
Chemical Structure| 1204-60-0
Structure of 1204-60-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1204-60-0 ]

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Product Details of [ 1204-60-0 ]

CAS No. :1204-60-0 MDL No. :MFCD01740432
Formula : C13H10O Boiling Point : -
Linear Structure Formula :- InChI Key :KFKSIUOALVIACE-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :121053
Synonyms :

Calculated chemistry of [ 1204-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.27
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0736 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.153 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.86
Solubility : 0.0025 mg/ml ; 0.0000137 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 1204-60-0 ]

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 [ 1204-60-0 ]

* 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 [ 1204-60-0 ]

[ 1204-60-0 ] Synthesis Path-Downstream   1~4

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  • [ 14704-31-5 ]
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  • [ 69605-90-9 ]
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YieldReaction ConditionsOperation in experiment
With iodosylbenzene; In acetonitrile; at 60℃; for 2h; General procedure: Oxidation of alcohols was typically carried out as follows: a suspension with 5 mg of the synthesized catalyst in acetonitrile (2 mL) was magnetically stirred, and the substrate namely alcohols (0.1 mmol) and PhIO (2.5 equiv.) was then added. The resulting mixture was kept at 60 C with magnetical stirring for a set time. The selectivity and conversion were determined by GC analysis.
  • 3
  • [ 1204-60-0 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
64% With sodium tetrahydroborate; In methanol; at 0℃; for 1h;Inert atmosphere; Under nitrogen atmosphere, at 0C, to a stirred solution of NaBH4 (0.56 g, 14.7 mmol) in dry MeOH (10 mL), 3-phenylbenzaldehyde (0.67 g, 3.68 mmol) in dry MeOH (7 mL) was added via a cannula. After lh, the crude was quenched with water and concentrated to dryness. The resulting oil was dissolved in AcOEt and extracted with water. The organic fraction was dried over Na2S04, filtered and subsequently purified by column chromatography using a Teledyne ISCO apparatus, eluting with Cy/TBME (from 100:0 to 50:50) to afford the title compound (0.432 g, 64%) as a pure product. 1HNMR (CDC13): delta 1.62-1.78 (m, 1H), 4.80 (d, J= 6.0, 1H), 7.33-7.75 (m, 9H). 66421
64% With methanol; sodium tetrahydroborate; at 0℃; for 1h;Inert atmosphere; Step 2. Preparation of (3-phenylphenyl)-methanol Under nitrogen atmosphere, at 0 C., to a stirred solution of NaBH4 (0.56 g, 14.7 mmol) in dry MeOH (10 mL), 3-phenylbenzaldehyde (0.67 g, 3.68 mmol) in dry MeOH (7 mL) was added via a cannula. After 1 h, the crude was quenched with water and concentrated to dryness. The resulting oil was dissolved in AcOEt and extracted with water. The organic fraction was dried over Na2SO4, filtered and subsequently purified by column chromatography using a Teledyne ISCO apparatus, eluting with Cy/TBME (from 100:0 to 50:50) to afford the title compound (0.432 g, 64%) as a pure product. 1H NMR (CDCl3): delta 1.62-1.78 (m, 1H), 4.80 (d, J=6.0, 1H), 7.33-7.75 (m, 9H).
With sodium borohydrid; ammonium chloride; In tetrahydrofuran; methanol; (2) To a solution of 5.47 g (30 mmol) of 3-phenylbenzaldehyde in 50 ml of dry methanol and 50 ml of dry tetrahydrofuran was added 1.34 g (32 mmol) of sodium borohydride portionwise with ice-cooling, and further the mixture was stirred for 1 hour with ice-cooling. The reaction mixture was added to 400 ml of an about 5% aqueous solution of ammonium chloride, and the mixture was extracted with tert-butyl methyl ether. The organic layer was dried and concentrated to obtain 5.57 g (30 mmol) of 3-phenylbenzylalcohol.
With 2,4,6-trimethyl-pyridine; hydrogen; In isopropyl alcohol; at 100℃; under 4500.45 Torr; for 24h; General procedure: A typical procedure for the hydrogenation of aldehydesis as follows: aldehyde (1 mmol), Au catalyst, and 2 mL ofsolvent were placed in a modified Fischer-Porter 100 mLglass reactor. The reactor was purged five times with H2,leaving the vessel at the desired pressure. The resultingmixture was vigorously stirred, and the temperature wasmaintained with an oil bath. After the desired time, thecatalyst was removed by centrifugation and the productswere analyzed by GC with an internal standard to determinethe conversion and selectivity

  • 4
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  • [ 2065-66-9 ]
  • [ 38383-51-6 ]
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