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[ CAS No. 40314-06-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40314-06-5
Chemical Structure| 40314-06-5
Structure of 40314-06-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40314-06-5 ]

CAS No. :40314-06-5 MDL No. :MFCD05155224
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UKRUJPIJOJHCOB-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :5148269
Synonyms :
Chemical Name :5-Methylisoindoline-1,3-dione

Calculated chemistry of [ 40314-06-5 ]

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 : 1.0
Molar Refractivity : 46.79
TPSA : 46.17 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.833 mg/ml ; 0.00517 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.817 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.113 mg/ml ; 0.000701 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 40314-06-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40314-06-5 ]

* 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.

  • Upstream synthesis route of [ 40314-06-5 ]
  • Downstream synthetic route of [ 40314-06-5 ]

[ 40314-06-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 19438-61-0 ]
  • [ 40314-06-5 ]
YieldReaction ConditionsOperation in experiment
82% With urea In xylene at 150℃; (Intermediate Example 71)
5-Methyl-2,3-dihydro-1H-isoindole
Xylene (15 ml) was added to 4-methylphthalic anhydride (3.0 g) and urea (1.2 g), and the mixture was stirred overnight at 150°C.
The reaction mixture was cooled to room temperature, andprecipitatedcrystalswerecollectedbyfiltrationandwashed with ethanol and water.
The crystals were dried under reduced pressure to give 4-methylphthalimide (2.4 g, Y.: 82percent) as white crystals.
1H NMR; (CDCl3) δ (ppm): 2.5 (3H, s), 7.5 (1H, d), 7.6 (1H, s), 7.7 (1H, s).
Reference: [1] Patent: EP1595866, 2005, A1, . Location in patent: Page/Page column 27
[2] Bulletin of the Chemical Society of Japan, 2001, vol. 74, # 10, p. 1975 - 1976
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 14, p. 4159 - 4162
[4] Patent: EP1445249, 2004, A1, . Location in patent: Page 133
  • 2
  • [ 24623-20-9 ]
  • [ 40314-06-5 ]
YieldReaction ConditionsOperation in experiment
85% With manganese(IV) oxide; ammonium hydroxide; oxygen; chlorobenzene In N,N-dimethyl-formamide at 100℃; for 24 h; Autoclave; Green chemistry General procedure: 0.01g of MnO2 catalyst, 0.5mmol of 1-indanone, 0.2g of ammonia water (25wtpercent) and 2g of chlorobenzene were added to a stainless steel autoclave with a polytetrafluoroethylene inner liner.The temperature was raised to 110 by automatic temperature controller, 0.6MPa oxygen was added and the reaction was continued for 4h. The pressure was kept constant during the reaction.The reaction product was analyzed using GC-MS with a phthalamide yield of 85percent.
Reference: [1] Patent: CN106278990, 2017, A, . Location in patent: Paragraph 0013; 0017; 0018; 0020; 0023; 0028
  • 3
  • [ 4593-38-8 ]
  • [ 40314-06-5 ]
YieldReaction ConditionsOperation in experiment
80% With manganese(IV) oxide; ammonium hydroxide; oxygen; chlorobenzene In N,N-dimethyl-formamide at 100℃; for 24 h; Autoclave; Green chemistry General procedure: 0.01g of MnO2 catalyst, 0.5mmol of 1-indanone, 0.2g of ammonia water (25wtpercent) and 2g of chlorobenzene were added to a stainless steel autoclave with a polytetrafluoroethylene inner liner.The temperature was raised to 110 by automatic temperature controller, 0.6MPa oxygen was added and the reaction was continued for 4h. The pressure was kept constant during the reaction.The reaction product was analyzed using GC-MS with a phthalamide yield of 85percent.
Reference: [1] Patent: CN106278990, 2017, A, . Location in patent: Paragraph 0013; 0017; 0018; 0020; 0023; 0028
  • 4
  • [ 1608-47-5 ]
  • [ 77287-34-4 ]
  • [ 40314-06-5 ]
Reference: [1] European Journal of Organic Chemistry, 2011, # 33, p. 6719 - 6724
  • 5
  • [ 874-60-2 ]
  • [ 40314-06-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4688 - 4690
  • 6
  • [ 33757-49-2 ]
  • [ 40314-06-5 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4688 - 4690
  • 7
  • [ 3317-61-1 ]
  • [ 63089-50-9 ]
  • [ 40314-06-5 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 30, p. 9312 - 9322
  • 8
  • [ 4316-23-8 ]
  • [ 40314-06-5 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 18, p. 2981 - 2989
  • 9
  • [ 67-56-1 ]
  • [ 40314-06-5 ]
  • [ 1153421-34-1 ]
  • [ 1356116-12-5 ]
  • [ 18595-17-0 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 3, p. 946 - 949
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