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[ CAS No. 2058-74-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2058-74-4
Chemical Structure| 2058-74-4
Structure of 2058-74-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2058-74-4 ]

CAS No. :2058-74-4 MDL No. :MFCD00005812
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :(CH3)C8H4NO2 InChI Key :VCYBVWFTGAZHGH-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :16358
Synonyms :
N-Methylisatin
Chemical Name :1-Methylindoline-2,3-dione

Calculated chemistry of [ 2058-74-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.06
TPSA : 37.38 ?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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 4.29 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 18.6 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.588 mg/ml ; 0.00365 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 2058-74-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2058-74-4 ]

* 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 [ 2058-74-4 ]

[ 2058-74-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2058-74-4 ]
  • [ 15862-94-9 ]
  • 3-(4,5-dimethoxy-2-nitro-benzyl)-3-hydroxy-1-methyl-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% General procedure: All materials were dried for one day at 120 C. Chloride and carbonyl derivatives were introduced into a Schlenk of 30 mL. Products were put in vacuo, then under nitrogen. An appropriate volume of anhydrous DMF was added after 10 min of nitrogen bubbling. The solution was vigorously stirred for 20 min at -20 C. TDAE was added slowly under inert atmosphere. The reaction was stirred for one hour. The second reaction phase was performed at rt or at temperature according to procedure of synthesis. The reaction was hydrolysed with distilled water after TLC analysis clearly showed that the chloride 1 had been totally consumed. The aqueous solution was extracted with dichloromethane and the combined organic layers washed with brine then dried on MgSO4.
  • 2
  • [ 40299-87-4 ]
  • [ 2058-74-4 ]
  • 1-methyl-3'-(morpholin-4-ylcarbonyl)spiro[indole-3,2'-oxiran]-2(1H)-one [ No CAS ]
  • 1-methyl-3'-(morpholin-4-ylcarbonyl)spiro[indole-3,2'-oxiran]-2(1H)-one [ No CAS ]
  • 3
  • [ 2058-74-4 ]
  • [ 54030-56-7 ]
  • [ 1043252-27-2 ]
  • 4
  • [ 2058-74-4 ]
  • [ 504-02-9 ]
  • [ 1194-22-5 ]
  • [ 1246222-53-6 ]
  • 5
  • [ 2058-74-4 ]
  • [ 126-81-8 ]
  • [ 1194-22-5 ]
  • [ 1246222-47-8 ]
  • 6
  • [ 5654-97-7 ]
  • [ 2058-74-4 ]
  • [ 1374845-34-7 ]
  • 8
  • [ 2058-74-4 ]
  • [ 51012-64-7 ]
  • (2'R,3'R)-1-methyl-3'-(3-methylbenzoyl)spiro[indoline-3,2'-oxiran]-2-one [ No CAS ]
  • (2'S,3'S)-1-methyl-3'-(3-methylbenzoyl)spiro[indoline-3,2'-oxiran]-2-one [ No CAS ]
  • 9
  • [ 21617-20-9 ]
  • [ 2058-74-4 ]
  • 1-methyl-3-hydroxy-3-[6-chloro-2,3-dihydroquinolin-4-one-3-yl]indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With triethylamine; In ethanol; at 40℃; for 2h; 1-Methyl-isatin (1.61 g, 10 mmol) And <strong>[21617-20-9]6-chloro-2,3-dihydroquinolin-4-one</strong> (1.81 g, 10 mmol) Was dissolved in absolute ethanol (10 mL), triethylamine (0.5 mL) was added, The system was heated to 40 C, stirring reaction 2h, the precipitated solid filter, Washed with absolute ethanol (2 X 1 mL) and dried in vacuo to give 2.56 g of a yellow solid, Yield 75%
  • 10
  • [ 2058-74-4 ]
  • [ 145091-87-8 ]
  • [ 109-77-3 ]
  • 6'?amino?1,3'?dimethyl?2?oxo?1'H?spiro[indoline?3,4'?pyrano[2,3?c]pyrazole]?5'?carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With 2-amino-2-hydroxymethyl-1,3-propanediol; In ethanol; at 20℃; for 4h; General procedure: To a well-stirred solution of isatin and malononitrile(1 mmol each) in ethanol (95%, 4 mL) was added dimedone,4-hydroxycoumarin, 4-hydroxy-N-methylquinolin-2-one,or 2-methyl-pyrazol-2-one [generated in situ from ethylacetoacetate and hydrazine hydrate, 1 mmol each]. To thissolution was added THAM (30 mol %) and stirring wascontinued at ambient temperature. Upon completion of thereaction (TLC), water (5 mL) was added and stirring wascontinued for 10 min more. Resultant solid product wasfiltered, washed repeatedly with water, and dried. The dried solid was washed thrice with hexaneechloroformmixture (1:1, v/v) and dried again. Resultant product didnot require any further purification.
  • 11
  • [ 52407-43-9 ]
  • [ 2058-74-4 ]
  • 2-(benzofuran-3-yl)-2-(3-hydroxy-1-methyl-2-oxoindolin-3-yl)-acetonitrile [ No CAS ]
  • 12
  • [ 890095-37-1 ]
  • [ 2058-74-4 ]
  • [ 600-21-5 ]
  • (1S*,3S*,3aS*,4R*,9bR*)-1’,2,3-trimethyl-3a-nitro-4-(trifluoromethyl)-2,3,3a,9b-tetrahydro-4H-spiro[chromeno[3,4-c]pyrrole-1,3’-indolin]-2’-one [ No CAS ]
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