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[ CAS No. 182491-21-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 182491-21-0
Chemical Structure| 182491-21-0
Chemical Structure| 182491-21-0
Structure of 182491-21-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182491-21-0 ]

CAS No. :182491-21-0 MDL No. :MFCD00085758
Formula : C12H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BWHJLSRDMNLSET-UHFFFAOYSA-N
M.W : 206.24 Pubchem ID :4138553
Synonyms :

Calculated chemistry of [ 182491-21-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.07
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.09 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.4 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.263 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 182491-21-0 ]

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 [ 182491-21-0 ]

* 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 [ 182491-21-0 ]

[ 182491-21-0 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1202-81-9 ]
  • [ 182491-21-0 ]
YieldReaction ConditionsOperation in experiment
77.27% With water monomer; potassium hydroxide In ethanol for 48h; Reflux; 2-1 Example 2-1 In a 250ml single-neck bottle, put 4-phenyltetrahydro-2H-pyran-4-carbonitrile(10g.53.43mmol) dissolved in 50ml ethanol ,KOH (9g.16.03mmol) Dissolve in water (45ml) solution and add the reaction solution, Stir and heat to reflux for two days, TLC/LC-MS monitoring, after the reaction, the solvent was spin-dried, the residue was dissolved in 30 ml of water, the pH value was adjusted to 3-4 with hydrochloric acid, a white solid was precipitated, filtered, washed with water, and the filter cake was dried to obtain the compound4-Phenyltetrahydro-2H-pyran-4-carboxylic acid (8.5g.41.26mmol),Yield 77.27%,
With potassium hydroxide at 200℃;
With potassium hydroxide; i-Amyl alcohol
  • 2
  • [ 833439-14-8 ]
  • [ 182491-21-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide at 200℃;
With potassium hydroxide at 200℃;
  • 3
  • [ 182491-21-0 ]
  • [ 4535-86-8 ]
  • 4-phenyl-tetrahydro-pyran-4-carboxylic acid-(2-dipropylamino-ethyl ester) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; isopropyl alcohol
  • 4
  • [ 182491-21-0 ]
  • [ 100119-45-7 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride
With chlorinating agent In dichloromethane at 0℃;
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 3h; Cooling with ice;
  • 5
  • [ 182491-21-0 ]
  • [ 88782-31-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride
  • 6
  • [ 140-29-4 ]
  • [ 182491-21-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium amide; toluene 2: methanol. KOH-solution / 200 °C
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl acetamide / 0.5 h / -10 °C / Inert atmosphere 1.2: -10 - 20 °C / Inert atmosphere 2.1: water monomer; potassium hydroxide / ethanol / 48 h / Reflux
  • 7
  • [ 182491-21-0 ]
  • [ 163084-89-7 ]
  • (2S,4S)-benzyl-2-(tert-butyl)-5-oxo-4-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)oxazolidine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With dipotassium hydrogenphosphate In dimethyl sulfoxide at 42℃; for 16h; Sealed tube; Inert atmosphere; Irradiation; diastereoselective reaction;
  • 8
  • [ 101-41-7 ]
  • [ 182491-21-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0 °C 1.2: 1-halo-2-(2-haloethoxy)ethane / 18.17 h / 0 - 50 °C 2.1: sodium hydroxide / methanol; water / 3 h / Reflux
  • 9
  • C13H16O3 [ No CAS ]
  • [ 182491-21-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In methanol; water for 3h; Reflux;
  • 10
  • [ 182491-21-0 ]
  • N-(4-(hydroxycarbamoyl)phenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: chlorinating agent / dichloromethane / 0 °C 2: dichloromethane / 1.17 h / 0 - 20 °C / Alkaline conditions 3: hydroxylamine; sodium hydroxide / methanol; water / 0.75 h / 20 °C
  • 11
  • [ 182491-21-0 ]
  • ethyl 4-(4-phenyltetrahydro-2H-pyran-4-carboxamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: chlorinating agent / dichloromethane / 0 °C 2: dichloromethane / 1.17 h / 0 - 20 °C / Alkaline conditions
  • 12
  • [ 182491-21-0 ]
  • C18H16O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C / Cooling with ice 2: anhydrous sodium carbonate / toluene; water monomer / 0 - 20 °C 3: palladium diacetate; copper (II) acetate; copper chloride (II); caesium fluoride; caesium acetate / acetonitrile; Cyclopentane / 24 h / 120 °C / Sealed tube
  • 13
  • [ 182491-21-0 ]
  • C13H17NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C / Cooling with ice 2: anhydrous sodium carbonate / toluene; water monomer / 0 - 20 °C
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