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[ CAS No. 50390-49-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50390-49-3
Chemical Structure| 50390-49-3
Structure of 50390-49-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50390-49-3 ]

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Product Details of [ 50390-49-3 ]

CAS No. :50390-49-3 MDL No. :MFCD03841163
Formula : C12H16O Boiling Point : -
Linear Structure Formula :- InChI Key :FIRWPECOXVVSRF-UHFFFAOYSA-N
M.W : 176.26 Pubchem ID :14250269
Synonyms :

Calculated chemistry of [ 50390-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.76
TPSA : 17.07 ?2

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) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0737 mg/ml ; 0.000418 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0449 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0202 mg/ml ; 0.000115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.09

Safety of [ 50390-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50390-49-3 ]

* 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 [ 50390-49-3 ]

[ 50390-49-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 100485-55-0 ]
  • [ 50390-49-3 ]
  • 2
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  • [ 55678-43-8 ]
  • 3
  • [ 591-17-3 ]
  • [ 3282-30-2 ]
  • [ 50390-49-3 ]
  • 4
  • [ 3282-30-2 ]
  • [ 937-01-9 ]
  • [ 98-51-1 ]
  • [ 30314-44-4 ]
  • [ 1075-38-3 ]
  • [ 50390-49-3 ]
  • 6
  • [ 50390-49-3 ]
  • [ 120136-04-1 ]
  • 7
  • [ 50390-49-3 ]
  • [ 120136-20-1 ]
  • 8
  • [ 620-22-4 ]
  • [ 50390-49-3 ]
  • 9
  • [ 3282-30-2 ]
  • [ 68971-88-0 ]
  • [ 50390-49-3 ]
YieldReaction ConditionsOperation in experiment
55% With indium; In neat (no solvent); at 60℃; for 22h;Inert atmosphere; Sonication; General procedure: In a flame dried Schlenk tube (fitted with a Teflon plug valve) 1.2 mmol (0.127 g) of No.15 butanoyl chloride (2a) was added to a stirred mixture of 1.0 mmol (0.402 g) of No.16 tributyl(3-chlorophenyl)stannane (1f) and No.17 indium powder (0.148 g, 1.0 mmol) under a nitrogen gas stream. After purging the system with nitrogen by means of three pump-fill cycles, the tube was capped and immersed in a water-detergent bath at 60 C. The ultrasonic titanium horn was placed into the bath to a distance of 10 mm to the wall and 5 mm from the bottom of the Schlenk tube and ultrasound was applied in a pulsed mode (duty cycle = 70%; output power = 70%) for 10 min. After addition of 10% (m/v) solution of No.18 NaOH (2 mL) and 10 muL of No.19 tetradecane (internal standard), the mixture was stirred at room temperature for 15 min and then diluted with DCM (5 mL). Once the stirring was stopped for about 5 min, the supernatant liquid mixture was decanted into a separatory funnel. The silvery-white solid, settled at the bottom of the Schlenk tube, was washed with acetone (2 × 5 mL), deionized water (2 × 5 mL), and then vacuum-dried at room temperature. As indicated by DSC analysis, the dried sample (0.133 g) meant a 90% recovered yield of pure No.20 indium. On the other hand, the organic phase was successively washed with water and brine, dried over Na2SO4, filtered, analyzed by GC, and then concentrated in vacuo. Purification by column chromatography on silica gel (60 A, 70-230 mesh) doped with 10% of KF (hexanes/DCM 8:2) gave 0.096 g (53%) of 3fa as a colorless oil.
  • 11
  • [ 50390-49-3 ]
  • [ 1779-49-3 ]
  • 1-(3,3-dimethylbut-1-en-2-yl)-3-methylbenzene [ No CAS ]
  • 12
  • [ 50390-49-3 ]
  • 1-(3,3-dimethylbutan-2-yl)-3-methylbenzene [ No CAS ]
  • (S)-1-(3,3-dimethylbutan-2-yl)-3-methylbenzene [ No CAS ]
  • 13
  • [ 50390-49-3 ]
  • (S)-1-(3,3-dimethylbutan-2-yl)-3-methylbenzene [ No CAS ]
  • 14
  • [ 50390-49-3 ]
  • [ 56530-39-3 ]
  • C20H19NO3 [ No CAS ]
  • 15
  • [ 1112-54-5 ]
  • [ 50390-49-3 ]
  • C20H34OSi [ No CAS ]
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