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[ CAS No. 52351-75-4 ] {[proInfo.proName]}

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Chemical Structure| 52351-75-4
Chemical Structure| 52351-75-4
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Quality Control of [ 52351-75-4 ]

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Product Details of [ 52351-75-4 ]

CAS No. :52351-75-4 MDL No. :MFCD00667731
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MOJHIZLOKWRPIS-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :10374972
Synonyms :

Calculated chemistry of [ 52351-75-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.65
TPSA : 55.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.47 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.96 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.221 mg/ml ; 0.00125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 52351-75-4 ]

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 [ 52351-75-4 ]

* 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 [ 52351-75-4 ]

[ 52351-75-4 ] Synthesis Path-Downstream   1~12

  • 1
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  • [ 77-78-1 ]
  • [ 35162-27-7 ]
  • 2
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  • [ 4294-95-5 ]
  • 3
  • 1-hydroxy-6-methoxy-indoline-2,3-dione [ No CAS ]
  • [ 52351-75-4 ]
  • 4
  • 7-methoxy-1<i>H</i>-quinoline-2,3,4-trione-3-oxime [ No CAS ]
  • [ 52351-75-4 ]
  • 5
  • [ 6966-87-6 ]
  • [ 52351-75-4 ]
YieldReaction ConditionsOperation in experiment
82% With polyphosphoric acid; at 55℃; for 1h; Compound 15 (3.0 g, 15.46 mmol)Polyphosphoric acid (30.0 g) was added,Followed by stirring at 55 C. for 1 hour.Ice was added under ice cooling to stop the reaction,After extraction with ethyl acetate,Washed with saturated brine,And dried over magnesium sulfate.The solution was concentrated,Compound 16 was obtained as a red solid (2.2 g, 82%).
27% With PPA; at 80℃; for 0.166667h; Step 2: Preparation of 6-methoxy-lH-indole-2,3-dione 111. Compound 110(15 g, 1 eq.) was stirred with polyphosphoric acid (150 g) at 800C for 10 min and then poured into ice/water. Aqueous layer was extracted with DCM. Organics were dried over Na2SO4, filtered, and concentrated under reduced pressure to yield compound 111 as an orange solid in 27 % yield. MS (ESI, EI+): m/z = 178 (MH+).
  • 6
  • [ 854674-83-2 ]
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  • 7
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  • [ 139366-08-8 ]
  • [ 139366-11-3 ]
  • 8
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  • [ 624-83-9 ]
  • [ 107582-93-4 ]
  • 9
  • [ 52351-75-4 ]
  • [ 102978-41-6 ]
  • 8(R,S)-ethyl-2-(6-methoxy-2-oxo-1,2-dihydroindol-3-ylidene)-8-hydroxy-2,3,5,8-tetrahydro-6-oxa-3a-azacyclopenta<b>naphthalene-1,4,7-trione [ No CAS ]
  • 10
  • [ 52351-75-4 ]
  • [ 79-19-6 ]
  • [ 114223-76-6 ]
YieldReaction ConditionsOperation in experiment
95% With acetic acid; In ethanol; water; for 0.0833333h;Microwave irradiation; A mixture of <strong>[52351-75-4]6-methoxyisatin</strong>(0.18g, 0.001 mol) in Anhyd. ethanol (2m1) and thiosemicarbazide(0.1g, 0.0011 mol) in a mixture of water (2 ml)andglacialacetic acid (0.5 ml) was irradiated under microwave irradiation at560W for 5-minutes. A yellowcoloured solid formed during irradiation. The solid was filtered, washed well with water andcrystallized from ethanol-DMF furnishing yellow crystals.yield 0.247g (95%), m.p. 265C.[Found : N, 22.68, S,12.62. C1DH,0N402S requires N, 22.40; S, 12.80%];IR: 825, 860 (1, 2, 4-trisubstituted benzene ring), 1115 (C=S), 1125 & 1370 (C-O-Cstretching), 1620 (C=N), 1700 (C=O), 3200, 3280, 3400 (NH, NH2).
95% With acetic acid; In ethanol; water; for 0.0833333h;Microwave irradiation; Green chemistry; A mixture of <strong>[52351-75-4]6-methoxyisatin</strong> (0.18g, 0.001mol) in Anhyd. ethanol (2ml) and thiosemicarbazide(0.1g, 0.0011 mol) in a mixture of water (2 ml) andglacial acetic acid (0.5 ml) was irradiated undermicrowave irradiation at 560W for 5-minutes. Ayellow coloured solid formed during irradiation. Thesolid was filtered, washed well with water andcrystallized from ethanol-DMF furnishing yellowcrystals. Yield 0.247g (95%), m.p. 265OC.[Found :N, 22.68, S, 12.62. C10H10N4O2S requires N, 22.40;S, 12.80%]; IR: 825, 860 (1, 2, 4-trisubstitutedbenzene ring), 1115 (C=S), 1125 & 1370 (C-O-Cstretching), 1620 (C=N), 1700 (C=O), 3200, 3280,3400 (NH, NH2).
  • 11
  • [ 52351-75-4 ]
  • [ 98-86-2 ]
  • [ 174636-63-6 ]
YieldReaction ConditionsOperation in experiment
74% With potassium hydroxide; In ethanol; at 80℃; for 48h; 5.0 g (1 equivalent) of <strong>[52351-75-4]6-methoxyisatin</strong> was dissolved in 25 ml of ethanol.Add 4 ml (1.1 equivalents) of acetophenone and 5.2 g (3 equivalents) of potassium hydroxide solid, heat at 80 C under reflux, and stir for 48 hours.The heating and stirring were stopped, the ethanol was concentrated to dryness, and extracted with ethyl acetate and water three times. The organic phase was combined, and the organic phase was concentrated by spin-drying, and then neutralized by adding 2N diluted hydrochloric acid in an ice bath to precipitate a solid. After the test paper was detected to be weakly acidic, the acid was stopped to be added dropwise, and the mixture was allowed to stand for filtration, and the filter cake was washed with water to obtain 6.20 g of a pale red solid. The yield was 74%.
40% Step 3: Preparation of 7-methoxy-2-phenyl-quinoline-4-carboxylic acid 112.Compound 111 (500 mg, 1 eq.) and acetophenone (380 muL, 1.2 eq.) were added at room temperature to a solution of KOH (520 mg, 3.3 eq.) in ethanol (5 mL). The reaction mixture was stirred at 70 0C for 7 hrs. The mixture was then poured into ice/water, and washed with dichloromethane. Aqueous layer was acidified with 3N HCl to pH 2-3. The precipitate obtained was filtered, washed with water, and triturated in ethanol to yield compound 112 as a beige solid in 40% yield. MS (ESI, EI+): m/z = 280 (MH+).
  • 12
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  • [ 67-64-1 ]
  • [ 189815-81-4 ]
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