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[ CAS No. 63480-10-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 63480-10-4
Chemical Structure| 63480-10-4
Structure of 63480-10-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63480-10-4 ]

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Product Details of [ 63480-10-4 ]

CAS No. :63480-10-4 MDL No. :MFCD00798220
Formula : C8H4N2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KCNIWFFVWBXWAV-UHFFFAOYSA-N
M.W : 208.13 Pubchem ID :282089
Synonyms :

Calculated chemistry of [ 63480-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.93
TPSA : 108.89 ?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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.51
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : 0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.68 mg/ml ; 0.00807 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.397 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.61 mg/ml ; 0.00293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 63480-10-4 ]

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

Application In Synthesis of [ 63480-10-4 ]

* 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 [ 63480-10-4 ]

[ 63480-10-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1192-07-0 ]
  • [ 63480-10-4 ]
  • [ 63480-00-2 ]
  • 2
  • [ 63480-10-4 ]
  • [ 31930-18-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium carbonate; In 1,4-dioxane; at 60℃; for 8h; General procedure: A suspension of isatoic anhydride (35 mmol), ammonium carbonate (140 mmol), and 1,4-dioxane (150 mL) was heated at 60 C. After stirring for 8 h, the reaction mixture was cooled to room temperature and evaporated underreduced pressure, and then water (200 mL) was added to the residue, which was extracted with DCM (80 mL × 3). The organic layerwas dried over anhydrous Na2SO4, and concentrated to give compound 3 in yield of 84%.
With ammonium carbonate; In 1,4-dioxane; at 60℃; for 8h; General procedure: A suspension of substituted isatoic anhydride (35 mmol), ammonium carbonate (140 mmol), and 1,4-dioxane (150 mL) was heated at 60 C. After stirring for 8 h, the reaction mixture was cooled to room temperature and evaporated under reduced pressure, and then water (200 mL) was added to the residue, which was extracted with CH2Cl2 (380 mL). The organic layer was dried over anhydrous Na2SO4 and concentrated to give compounds 9 in yields of 63-94%.
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