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[ CAS No. 484-29-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 484-29-7
Chemical Structure| 484-29-7
Structure of 484-29-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 484-29-7 ]

CAS No. :484-29-7 MDL No. :MFCD00221742
Formula : C12H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WIONIXOBNMDJFJ-UHFFFAOYSA-N
M.W : 199.21 Pubchem ID :68085
Synonyms :
Dectamine;Dictamine
Chemical Name :4-Methoxyfuro[2,3-b]quinoline

Calculated chemistry of [ 484-29-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.01
TPSA : 35.26 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 : Yes
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0664 mg/ml ; 0.000333 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.0996 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00378 mg/ml ; 0.000019 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 484-29-7 ]

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 [ 484-29-7 ]

* 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 [ 484-29-7 ]

[ 484-29-7 ] Synthesis Path-Downstream   1~73

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YieldReaction ConditionsOperation in experiment
91% With hydrogen bromide; In water; acetic acid; for 8.0h;Heating / reflux; A mixture of <strong>[484-29-7]4-methoxyfuro[2,3-b]quinoline</strong> (compound 1; 0.20 g, 1 mmol), 48% HBr (10 ml), and AcOH (20 ml) was refluxed for 8 h. After cooling, the mixture was poured into an ice-cold sat. NaHCO3 solution (60 ml), and extracted with AcOEt (3×60 ml). The AcOEt extracts were combined, washed with H2O, dried on MgSO4, and evaporated to yield a residual solid, which was purified by flash column chromatography (FC; silica gel; AcOEt). The proper fractions were combined and evaporated to obtain compound 2 (0.17 g, 91%). Detected Properties of the Title Compound: M.p. 236-237 C. 1H-NMR (200 MHz, DMSO): 7.06 (d,J=2.4, H-C(3)) 7.29 (m,H-C(6)); 7.56-7.68 (m,H-C(2), H-C(7), H-C(8)); 8.28 (d,J)=7.6, H-C(5)). 13C-NMR (50 MHz, DMSO): 104.85; 105.84; 121.60; 122.12; 123.08; 124.60; 130.06; 140.04; 142.53; 160.70; 166.69.
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  • [ 865878-18-8 ]
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  • 3-(1,2-dihydroxy-ethyl)-4-methoxy-1<i>H</i>-quinolin-2-one [ No CAS ]
  • 3-(1,2-dihydroxyethyl)-4-methoxy-1,2-dihydro-2-quinolinone [ No CAS ]
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  • (E)-1-[4-(furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone oxime [ No CAS ]
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  • (E)-1-[3-(furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone oxime [ No CAS ]
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  • (E)-1-[4-(furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone O-methyloxime [ No CAS ]
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  • (E)-1-[3-(furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone O-methyloxime [ No CAS ]
  • 31
  • [ 484-29-7 ]
  • 3-(furi[2,3-b]quinolin-4-ylamino)-5-(hydroxymethyl)aniline [ No CAS ]
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  • 5-[4-(furo[2,3-b]quinolin-4-ylamino)phenyl]-2,3,4,5-tetrahydro-5-methyl-3-methylidenefuran-2-one [ No CAS ]
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  • [ 62-53-3 ]
  • p-toluenesulfonic acid-<p-amino-phenyl>-ester [ No CAS ]
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  • 54
  • 4-methoxy-furo[2,3-<i>b</i>]quinolin-3-ol [ No CAS ]
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  • 4-oxo-2-phenylimino-tetrahydro-furan-3-carboxylic acid ethyl ester [ No CAS ]
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  • [ 865878-14-4 ]
  • 3-(1,2-dihydroxyethyl)-4-methoxy-1,2-dihydro-2-quinolinone [ No CAS ]
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  • (+/-)-dasycarine A [ No CAS ]
  • C24H18N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.5 mg; 3.4 mg With copper(I) triflate; In dichloromethane; at 20℃; for 4.0h;Irradiation; Dictamnine of 200 mg and CuOTf of 1 mg in 4 mL dichloromethane was irradiated with a 30 W high-pressure mercury lamp at room temperature for 4 h. Compound 1 (3.5 mg) and ht-1 of (3.4 mg) was isolated by semipreparative RP-HPLC using MeCN/H2O (50:50, v/v, 3 mL/min) as the mobile phase.
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