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[ CAS No. 19832-98-5 ] {[proInfo.proName]}

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Chemical Structure| 19832-98-5
Chemical Structure| 19832-98-5
Structure of 19832-98-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19832-98-5 ]

CAS No. :19832-98-5 MDL No. :MFCD00001691
Formula : C11H12O Boiling Point : -
Linear Structure Formula :- InChI Key :SRLHDEROUKFEMJ-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :89232
Synonyms :

Calculated chemistry of [ 19832-98-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.1
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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.332 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.719 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0462 mg/ml ; 0.000288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 19832-98-5 ]

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

Application In Synthesis of [ 19832-98-5 ]

* 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 [ 19832-98-5 ]

[ 19832-98-5 ] Synthesis Path-Downstream   1~18

  • 2
  • [ 19832-98-5 ]
  • [ 90-12-0 ]
  • 4
  • [ 19832-98-5 ]
  • [ 91-56-5 ]
  • 5-methyl-5,6-dihydro-benz[<i>c</i>]acridine-7-carboxylic acid [ No CAS ]
  • 5
  • [ 1679-47-6 ]
  • [ 71-43-2 ]
  • [ 19832-98-5 ]
  • 6
  • [ 917-64-6 ]
  • [ 19832-98-5 ]
  • [ 5195-36-8 ]
  • 8
  • [ 104095-33-2 ]
  • [ 19832-98-5 ]
  • 9
  • [ 19832-98-5 ]
  • [ 78-84-2 ]
  • [ 7316-66-7 ]
  • 12
  • [ 7677-24-9 ]
  • [ 19832-98-5 ]
  • 4-Methyl-1-trimethylsilanyloxy-1,2,3,4-tetrahydro-naphthalene-1-carbonitrile [ No CAS ]
  • 13
  • [ 1559-81-5 ]
  • [ 19832-98-5 ]
  • 14
  • [ 19832-98-5 ]
  • [ 1779-49-3 ]
  • [ 150929-99-0 ]
  • 15
  • [ 19832-98-5 ]
  • [ 151-50-8 ]
  • [ 111140-65-9 ]
  • 17
  • [ 19832-98-5 ]
  • [ 40525-72-2 ]
  • 18
  • [ 19832-98-5 ]
  • [ 20240-61-3 ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of commercially available 4-methyl-alpha-tetralone (0.50 g, 3.12 mmol) in methanol (50 mL) was added NaBH4 (0.35 g, 9.36 mmol) portionwise. The reaction mixture was followed by TLC and, after complete consumption of the starting material (approx. 2 h), was quenched with saturated NaHCO3. The aqueous layer was extracted with diethyl ether, dried with magnesium sulfate (MgSO4), filtered, and the solvent was removed under reduced pressure. The crude alcohol was dissolved in toluene (15 mL), and a few crystals of p-TsOH were added. The reaction mixture was stirred overnight, then neutralized by slow addition of saturated sodium bicarbonate (NaHCO3) and extracted with diethyl ether. The combined organic layers where washed with brine, dried with magnesium sulfate (MgSO4), filtered, and the solvent was removed under reduced pressure. The product was purified by flash chromatography (SiO2, hexanes) to give 1,2-dihydro-1-methylnaphthalene ((+/-)-8) as a clear oil (0.35 g, 78% yield). The compound is volatile and cannot be dried for long periods (>30 min) under high vacuum. The spectroscopic data are consistent with previously reported data (Ferraz, which is hereby incorporated by reference).
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