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[ CAS No. 4341-24-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4341-24-6
Chemical Structure| 4341-24-6
Structure of 4341-24-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4341-24-6 ]

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Product Details of [ 4341-24-6 ]

CAS No. :4341-24-6 MDL No. :MFCD00010379
Formula : C7H10O2 Boiling Point : No data available
Linear Structure Formula :(CO)2(CH2)3CHCH3 InChI Key :DMIIMPQQPXUKOO-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :458095
Synonyms :

Calculated chemistry of [ 4341-24-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.05
TPSA : 34.14 ?2

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 16.4 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 24.9 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 4.59 mg/ml ; 0.0364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 4341-24-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4341-24-6 ]

* 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 [ 4341-24-6 ]

[ 4341-24-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 4341-24-6 ]
  • [ 5900-59-4 ]
  • [ 1422154-50-4 ]
YieldReaction ConditionsOperation in experiment
70% With iodine; In toluene; at 110℃; for 14h; General procedure: A dry 50?mL flask was charged with 2-aminobenzamides 1 (2.1?mmol), 5,5-dimethyl-1,3-cyclohexanedione 2 (1.0?mmol), iodine (0.026?g, 0.01?mmol) and toluene (10.0?mL). The mixture was stirred at reflux until the reactant 1 was consumed. After the completion of the reaction monitored by TLC, toluene was recovered by distillation under reduced pressure, and the residue was purified by silica column chromatography using ethyl acetate and petroleum ether (1:3) as the eluent to give products 3.#10;
  • 2
  • [ 4341-24-6 ]
  • [ 126712-07-0 ]
  • [ 6967-12-0 ]
  • 2-methoxy-12-methyl-12,13-dihydropyrazolo[4,5,1-de]quinolino[4,3,2-mn]acridin-14(11H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With copper(l) iodide; caesium carbonate; In dimethyl sulfoxide; at 100℃; for 12h; General procedure: A 25-mL flask was charged with o-halogenated benzaldehyde 1 (1.0mmol), 1H-indazol-6-amine 2 (133 mg, 1.0 mmol), cyclohexane-1,3-dione 3 (1.0 mmol), CuI (10 mg, 0.05 mmol), Cs2CO3 (652 mg, 2.0mmol), and DMSO (10 mL). The mixture was stirred at reflux untilcompletion (TLC monitoring). The solid was filtered off, and the filtratewas distilled under reduced pressure to recover the solvent; theresidue was purified by chromatography (silica gel, EtOAc-petroleumether, 1:2) to give 4.
  • 3
  • [ 4341-24-6 ]
  • [ 383-62-0 ]
  • [ 1422736-36-4 ]
  • 4
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 6630-33-7 ]
  • 12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 5
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 5392-10-9 ]
  • 2,3-dimethoxy-12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 6
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 15930-53-7 ]
  • 3-methyl-3,4-dihydro-[1,3]dioxolo[4,5-b]quinolino[2,3,4-kl][1,2,3]triazolo[1,5,4-fg]acridin-1(2H)-one [ No CAS ]
  • 7
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 94569-84-3 ]
  • 2-fluoro-12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 8
  • [ 174265-12-4 ]
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • 2-chloro-12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 9
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 59142-68-6 ]
  • 3-fluoro-12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
  • 10
  • [ 4341-24-6 ]
  • [ 3325-11-9 ]
  • [ 84459-33-6 ]
  • 3-chloro-12-methyl-12,13-dihydroquinolino[4,3,2-mn][1,2,3]triazolo[4,5,1-de]acridin-14(11H)-one [ No CAS ]
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