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[ CAS No. 14484-44-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 14484-44-7
Chemical Structure| 14484-44-7
Chemical Structure| 14484-44-7
Structure of 14484-44-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14484-44-7 ]

CAS No. :14484-44-7 MDL No. :MFCD27967594
Formula : C15H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QIJIOTTYIGBOQA-UHFFFAOYSA-N
M.W : 253.25 Pubchem ID :115033
Synonyms :
Chemical Name :3-Hydroxy-4-(3-hydroxyphenyl)quinolin-2(1H)-one

Calculated chemistry of [ 14484-44-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 74.05
TPSA : 73.32 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.148 mg/ml ; 0.000584 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.169 mg/ml ; 0.000666 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00265 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 14484-44-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14484-44-7 ]

* 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 [ 14484-44-7 ]

[ 14484-44-7 ] Synthesis Path-Downstream   1~12

YieldReaction ConditionsOperation in experiment
Cyclopenol, Hydrolyse in sd. wss. HCl;
(-)-Cyclopenol, Pyrolyse;
(2), HCl, in EtOH;
  • 3
  • [ 91-56-5 ]
  • [ 100-83-4 ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
73% With potassium carbonate; toluene-4-sulfonic acid hydrazide In ethanol at 80℃; for 8h; regioselective reaction;
  • 4
  • 2-chloro-3-(3-nitrophenyl)-N-(4-methoxybenzyl)-N-phenyloxirane-2-carboxamide [ No CAS ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 60 - 65 °C 2.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 3.1: sulfuric acid / water; tetrahydrofuran 3.2: 0 - 20 °C
Multi-step reaction with 4 steps 1.1: 60 - 65 °C 2.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 3.1: sulfuric acid / water; tetrahydrofuran 3.2: 0 - 20 °C 4.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 5
  • [ 836-41-9 ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: sodium tetrahydroborate / methanol / 20 °C 2.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 3.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 4.1: 60 - 65 °C 5.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 6.1: sulfuric acid / water; tetrahydrofuran 6.2: 0 - 20 °C
Multi-step reaction with 7 steps 1.1: sodium tetrahydroborate / methanol / 20 °C 2.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 3.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 4.1: 60 - 65 °C 5.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 6.1: sulfuric acid / water; tetrahydrofuran 6.2: 0 - 20 °C 7.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 6
  • 3-hydroxy-4-(3-nitrophenyl)-N-(4-methoxybenzyl)quinolin-2-one [ No CAS ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 2.1: sulfuric acid / water; tetrahydrofuran 2.2: 0 - 20 °C
Multi-step reaction with 3 steps 1.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 2.1: sulfuric acid / water; tetrahydrofuran 2.2: 0 - 20 °C 3.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 7
  • [ 3526-43-0 ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 2.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 3.1: 60 - 65 °C 4.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 5.1: sulfuric acid / water; tetrahydrofuran 5.2: 0 - 20 °C
Multi-step reaction with 6 steps 1.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 2.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 3.1: 60 - 65 °C 4.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 5.1: sulfuric acid / water; tetrahydrofuran 5.2: 0 - 20 °C 6.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 8
  • 3-hydroxy-4-(3-aminophenyl)-N-(4-methoxybenzyl)quinolin-2-one [ No CAS ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sulfuric acid / water; tetrahydrofuran 1.2: 0 - 20 °C 2.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 9
  • C15H12N2O2 [ No CAS ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
98% Stage #1: C15H12N2O2 With sulfuric acid In tetrahydrofuran; water Stage #2: With sodium nitrite In tetrahydrofuran; water at 0 - 20℃;
  • 10
  • [ 62-53-3 ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: water / 3 h / 20 °C 2.1: sodium tetrahydroborate / methanol / 20 °C 3.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 4.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 5.1: 60 - 65 °C 6.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 7.1: sulfuric acid / water; tetrahydrofuran 7.2: 0 - 20 °C
Multi-step reaction with 8 steps 1.1: water / 3 h / 20 °C 2.1: sodium tetrahydroborate / methanol / 20 °C 3.1: triethylamine / diethyl ether / 2 h / 0 - 5 °C 4.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 5.1: 60 - 65 °C 6.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 7.1: sulfuric acid / water; tetrahydrofuran 7.2: 0 - 20 °C 8.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 11
  • 2,2-dichloro-N-(4-methoxybenzyl)-N-phenylacetamide [ No CAS ]
  • [ 14484-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 2.1: 60 - 65 °C 3.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 4.1: sulfuric acid / water; tetrahydrofuran 4.2: 0 - 20 °C
Multi-step reaction with 5 steps 1.1: potassium <i>tert</i>-butylate / toluene / -45 - 20 °C / Inert atmosphere 2.1: 60 - 65 °C 3.1: sodium dithionite / water; N,N-dimethyl-formamide / 4 h / Reflux 4.1: sulfuric acid / water; tetrahydrofuran 4.2: 0 - 20 °C 5.1: sulfuric acid; trifluoroacetic acid; methoxybenzene / 4 h / Reflux
  • 12
  • [ 14484-44-7 ]
  • [ 18107-18-1 ]
  • C18H17NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-d<SUB>6</SUB>-formamide at 20℃; for 3h; Inert atmosphere; 1.4. Methylation reaction of compound 4 84 mg of compound 4 was added into a dry 3-necked flask and dried by alternating argon flow and vacuum. Then, under argon atmosphere, 1 ml of anhydrous dimethyl formamide (DMF) was injected as solvent using syringe. The mixture was stirred for 10 min at room temperature. Then 0.8 mmol of trimethylsilyldiazomethane (TMSCHN2) (2.0 M in diethylether from Aldrich, 25-fold diluted by anhydrous DMF) was injected dropwise in three times (2:1:1) with interval of 20 min (Armin and Antje 2004). Keep stirring for 3 hours. Monitor the reaction by TLC. Finish the reaction and remove solvents by vacuum evaporating. Add 0.5 ml of H2O to destroy the residue of TMSCHN2 in flask and evaporate to dryness in vacuo.
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