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[ CAS No. 6780-49-0 ] {[proInfo.proName]}

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Chemical Structure| 6780-49-0
Chemical Structure| 6780-49-0
Structure of 6780-49-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6780-49-0 ]

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Product Details of [ 6780-49-0 ]

CAS No. :6780-49-0 MDL No. :MFCD00043655
Formula : C9H11NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :DRDBNKYFCOLNQO-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :111236
Synonyms :

Calculated chemistry of [ 6780-49-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.35
TPSA : 21.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.544 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.564 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.148 mg/ml ; 0.000993 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 6780-49-0 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:
Hazard Statements:H227-H302-H315-H319-H335-H402 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6780-49-0 ]

* 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 [ 6780-49-0 ]

[ 6780-49-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6780-49-0 ]
  • [ 24985-85-1 ]
  • Ethyl 5-hydroxy-4-(N-phenyliminomethyl)indole-2-carboxylate [ No CAS ]
  • 2
  • [ 24985-85-1 ]
  • [ 6780-49-0 ]
  • C18H16N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% at 160 - 180℃;Inert atmosphere; The mixture of compound 2 (5 g, 0.024 mol) and compound 3 (3.7 g, 0.024 mol) was heated to 160-180 C. under N2 for 2 h. After cooled to RT, the reaction mixture was dissolved in MeOH (5 mL) at 70 C. Then the mixture was cooled to RT, the formed precipitate was filtered and washed with MeOH, dried to give compound 4 (3.0 g, 40% yield) as yellow solid.
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[ 6780-49-0 ]

Aryls

Chemical Structure| 24433-81-6

[ 24433-81-6 ]

Methyl N-phenylacetimidate

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