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[ CAS No. 22531-06-2 ] {[proInfo.proName]}

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Chemical Structure| 22531-06-2
Chemical Structure| 22531-06-2
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Product Details of [ 22531-06-2 ]

CAS No. :22531-06-2 MDL No. :MFCD11518791
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :BMHUHOFPKFAGAR-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :231508
Synonyms :

Calculated chemistry of [ 22531-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.07
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.186 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.254 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0114 mg/ml ; 0.0000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 22531-06-2 ]

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 [ 22531-06-2 ]

* 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 [ 22531-06-2 ]

[ 22531-06-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5467-53-8 ]
  • [ 22531-06-2 ]
YieldReaction ConditionsOperation in experiment
84% To a solution of carboxylic acid 41 (1.91 g, 9.93 mmol) and anhydrous DMF (7 drops) in anhydrous DCM (30 mL) cooled to 0 C was added oxalyl chloride (1.68 mL, 19.9 mmol) dropwise. The contents were stirred at 0 C for 1 hour, then at room temperature for 1.5 hours. The mixture was cooled to 0 C, and aluminium chloride (2.65 g, 19.9 mmol) was added. The reaction was returned to room temperature, stirred for 18 hours, and quenched at 0 C with 1N aqueous HC1 (7 mL). The reaction mixture was diluted with EtOAc (200 mL) and washed with brine (100 mL). The organic phase was dried over anhydrous Na2S04 and concentrated under reduced pressure. Purification by flash column chromatography (hexanes to 90: 10 hexanes/EtOAc) afforded 42 as a pale yellow oil (1.45 g, 84% yield). Rf = 0.40 (hexanes/EtOAc 90: 10 v/v). 1H NMR (400 MHz, CDCl3) delta 7.88 (s, 1H), 7.32 (d , J= 9.1 Hz, 1H), 7.17 (d, J= 7.8 Hz, 1H), 2.93 (t, J= 6.1 Hz, 2H), 2.71-2.62 (m, 4H), 2.12 (app quint, J= 6.4 Hz, 2H), 1.24 (t, J= 7.6 Hz, 3H). 13C NMR (101 MHz, CDCl3) delta 198.8, 142.9, 142.0, 133.4, 132.6, 128.9, 126.3, 39.4, 29.5, 28.6, 23.6, 15.7. MS (ESI+) calculated for [Ci2Hi50]+ [M+H]+, 175.1; found 175.1.
With PPA; STAGE C 7-ETHYLTETRALONE STR53 25 g of polyphosphoric acid are poured into a 100-cm3 ground-necked round-bottomed flask. 2.5 g of 4-(4-ethylphenyl)butyric acid are added. The reaction mixture is stirred for 6 h at a temperature of 45 C. It is poured into ice. The resulting mixture is extracted with 3 volumes of ether. The organic phases are washed 3 times with 10% potassium carbonate solution, dried over magnesium sulfate and then evaporated to dryness. The oil obtained is purified by column chromatography. Infrared spectroscopic analysis: 3010 cm-1: nu aromatic CH 2980-2860 cm-1: nu alkyl CH 1680 cm-1: nu ketone CO 1605 cm-1: nu aromatic C=C
  • 2
  • [ 22531-06-2 ]
  • [ 2243-58-5 ]
  • 9-ethyl-12,13-dihydro-7<i>H</i>-dibenzo[<i>a,g</i>]carbazole [ No CAS ]
  • 3
  • [ 7664-93-9 ]
  • [ 5467-53-8 ]
  • [ 22531-06-2 ]
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