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[ CAS No. 1055412-47-9 ] {[proInfo.proName]}

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Chemical Structure| 1055412-47-9
Chemical Structure| 1055412-47-9
Structure of 1055412-47-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1055412-47-9 ]

CAS No. :1055412-47-9 MDL No. :MFCD08443928
Formula : C15H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XLBQNZICMYZIQT-GHXNOFRVSA-N
M.W : 272.73 Pubchem ID :6536806
Synonyms :
su-5614;Chloro-SU5416;Chloro-Semaxanib
Chemical Name :(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Calculated chemistry of [ 1055412-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.43
TPSA : 44.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0383 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (Ali) : -3.72
Solubility : 0.0518 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.04
Solubility : 0.00025 mg/ml ; 0.000000918 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.6

Safety of [ 1055412-47-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1055412-47-9 ]

* 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 [ 1055412-47-9 ]

[ 1055412-47-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2199-58-8 ]
  • [ 17630-75-0 ]
  • [ 1055412-47-9 ]
YieldReaction ConditionsOperation in experiment
40% With piperidine; In ethanol; for 8.0h;Heating / reflux; A mixture of 5-chlorooxindole (6.98 g, 41.6 mmol), 3,5-dimethyl-1H-pyrrole-2-carboxaldehyde (5.12 g, 41.6 mmol) and piperidine (410 muL, 4.16 mmol) in 200 mL of EtOH was heated at reflux for 8 h. The reaction mixture was cooled to room temperature and filtered to give the title compound (4.50 g, 40%) as a red/orange solid.
40% With piperidine; In ethanol; for 8.0h;Heating / reflux; A mixture of 5-chlorooxindole (6.98 g, 41.6 mmol), 3,5-dimethyl-1H-pyrrole-2-carboxaldehyde (5.12 g, 41.6 mmol) and piperidine (410 muL, 4.16 mmol) in 200 mL of EtOH was heated at reflux for 8 h. The reaction mixture was cooled to room temperature and filtered to give the title compound (4.50 g, 40%) as a red/orange solid.
  • 2
  • [ 110-89-4 ]
  • [ 50-00-0 ]
  • [ 1055412-47-9 ]
  • 5-Chloro-3-(3,5-dimethyl-1H-pyrrol-2-ylmethylene)-1-piperidin-1-ylmethyl-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% In 1,3-dioxane; ethanol; at 80.0℃; for 15.0h; A suspension of 5-chloro-3-(1H-pyrrol-2-yl-methylene)-1,3-dihydro-indol-2-one (260 mg, 0.96 mmol), piperidine (95 muL, 0.96 mmol) and paraformaldehyde (43 mg, 1.44 mmol) in 5 mL of dioxane and 5 mL of EtOH was heated to 80 C. for 15 h. The resulting solution was cooled to room temperature followed by cooling to -20 C. for 1 h. The solid which formed was collected by filtration and rinsed with EtOH (previously cooled to -20 C.). The solid collected was dried under vacuum to give the title compound (180 mg, 51%) as a yellow-orange solid.
  • 3
  • [ 110-91-8 ]
  • [ 50-00-0 ]
  • [ 1055412-47-9 ]
  • 5-Chloro-3-(3,5-dimethyl-1H-pyrrol-2-ylmethylene)-1-morpholin-4-ylmethyl-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% In 1,4-dioxane; ethanol; at 80.0℃; for 19.0h; A suspension of 5-chloro-3-(1H-pyrrol-2-yl-methylene)-1,3-dihydro-indol-2-one (120 mg, 0.44 mmol), morpholine (39 muL, 0.44 mmol) and paraformaldehyde (20 mg, 0.66 mmol) in 8 mL of dioxane and 2 mL of EtOH was heated to 80 C. for 15 h. The reaction mixture was cooled to room temperature and treated with morpholine (25 muL, 0.28 mmol) and paraformaldehyde (16 mg, 0.50 mmol) The reaction mixture was heated at 80 C. for 4 h. The reaction mixture was cooled to room temperature and partially concentrated under a nitrogen stream. The reaction mixture was cooled to -20 C. The solid which formed was collected by filtration and rinsed with EtOH (previously cooled to -20 C.). The solid collected was dried under vacuum to give the title compound (85 mg, 52%) as an orange solid.
52% In 1,4-dioxane; ethanol; at 80.0℃; for 19.0h; A suspension of 5-chloro-3-(1H-pyrrol-2-yl-methylene)-1,3-dihydro-indol-2-one (120 mg, 0.44 mmol), morpholine (39 muL, 0.44 mmol) and paraformaldehyde (20 mg, 0.66 mmol) in 8 mL of dioxane and 2 mL of EtOH was heated to 80 C. for 15 h. The reaction mixture was cooled to room temperature and treated with morpholine (25 muL, 0.28 mmol) and paraformaldehyde (16 mg, 0.50 mmol) The reaction mixture was heated at 80 C. for 4 h. The reaction mixture was cooled to room temperature and partially concentrated under a nitrogen stream. The reaction mixture was cooled to -20 C. The solid which formed was collected by filtration and rinsed with EtOH (previously cooled to -20 C.). The solid collected was dried under vacuum to give the title compound (85 mg, 52%) as an orange solid.
  • 4
  • [ 110-89-4 ]
  • [ 50-00-0 ]
  • [ 1055412-47-9 ]
  • 5-chloro-3-(3,5-dimethyl-1H-pyrrol-2-ylmethylene)-1-piperidin-1-ylmethyl-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% In 1,4-dioxane; ethanol; at 80.0℃; for 15.0h; A suspension of 5-chloro-3-(1H-pyrrol-2-yl-methylene)-1,3-dihydro-indol-2-one (260 mg, 0.96 mmol), piperidine (95 muL, 0.96 mmol) and paraformaldehyde (43 mg, 1.44 mmol) in 5 mL of dioxane and 5 mL of EtOH was heated to 80 C. for 15 h. The resulting solution was cooled to room temperature followed by cooling to -20 C. for 1 h. The solid which formed was collected by filtration and rinsed with EtOH (previously cooled to -20 C.). The solid collected was dried under vacuum to give the title compound (180 mg, 51%) as a yellow-orange solid.
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