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[ CAS No. 67822-75-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 67822-75-7
Chemical Structure| 67822-75-7
Structure of 67822-75-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 67822-75-7 ]

CAS No. :67822-75-7 MDL No. :MFCD00411831
Formula : C16H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KGHOAEZOEVGKMU-UHFFFAOYSA-N
M.W : 281.26 Pubchem ID :748193
Synonyms :

Calculated chemistry of [ 67822-75-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.17
TPSA : 74.68 Ų

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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 1.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.27 mg/ml ; 0.000959 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.217 mg/ml ; 0.000773 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0124 mg/ml ; 0.0000442 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 67822-75-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 67822-75-7 ]

* 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 [ 67822-75-7 ]

[ 67822-75-7 ] Synthesis Path-Downstream   1~30

  • 4
  • [ 37477-16-0 ]
  • [ 67822-75-7 ]
  • [ 868622-65-5 ]
  • 6
  • [ 100-46-9 ]
  • [ 552-30-7 ]
  • [ 67822-75-7 ]
YieldReaction ConditionsOperation in experiment
With sodium acetate; acetic acid; for 6.0h;Reflux; General procedure: The appropriate aromatic amines (5.0 mmol), anhydrous sodiumacetate (0.69 g, 5.0 mmol), and an acid anhydride (5.0 mmol) in glacialacetic acid (15 mL) were heated with refluxing for 6-12 h. After coolingthe reaction mixture, the precipitate was filtered, washed with water,dried, and re-crystallized using the appropriate solvents.
  • 7
  • [ 67822-75-7 ]
  • [ 914646-53-0 ]
  • 8
  • [ 67822-75-7 ]
  • 2-benzyl-1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindole-5-carboxylic acid (2-piperidin-1-yl-ethyl)-amide [ No CAS ]
  • 9
  • [ 67822-75-7 ]
  • [ 914646-55-2 ]
  • 10
  • [ 67822-75-7 ]
  • [ 914646-54-1 ]
  • 11
  • [ 67822-75-7 ]
  • [ 914646-56-3 ]
  • 12
  • [ 67822-75-7 ]
  • [ 914646-57-4 ]
  • 13
  • [ 67822-75-7 ]
  • 3-(2-benzyl-3-oxo-2,3-dihydro-1<i>H</i>-isoindol-5-yl)-<i>N</i>-hydroxy-acrylamide [ No CAS ]
  • 14
  • [ 67822-75-7 ]
  • [ 914646-58-5 ]
  • 15
  • [ 67822-75-7 ]
  • [ 868622-71-3 ]
  • 16
  • [ 67822-75-7 ]
  • 2-benzyl-1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindole-5-carboxylic acid hydroxyamide [ No CAS ]
  • 17
  • [ 67822-75-7 ]
  • methanesulfonic acid 2-benzyl-1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-5-ylmethyl ester [ No CAS ]
  • 18
  • [ 67822-75-7 ]
  • [ 868622-73-5 ]
  • 19
  • [ 67822-75-7 ]
  • 3-(2-benzyl-1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-5-yl)-<i>N</i>-hydroxy-propionamide [ No CAS ]
  • 20
  • [ 67822-75-7 ]
  • [ 868622-72-4 ]
  • 25
  • [ 100-46-9 ]
  • 5-imino-<1.2.4>dithiazolidinethione-(3) [ No CAS ]
  • [ 67822-75-7 ]
  • 27
  • [ 67822-75-7 ]
  • C16H10N2O3 [ No CAS ]
  • 28
  • [ 780-25-6 ]
  • [ 552-30-7 ]
  • [ 67822-75-7 ]
  • 29
  • [ 67822-75-7 ]
  • [ 5203-77-0 ]
  • C21H17N3O4 [ No CAS ]
  • 30
  • [ 67822-75-7 ]
  • 2-benzyl-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)isoindoline-1,3-dione [ No CAS ]
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