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[ CAS No. 6636-06-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6636-06-2
Chemical Structure| 6636-06-2
Chemical Structure| 6636-06-2
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Product Details of [ 6636-06-2 ]

CAS No. :6636-06-2 MDL No. :MFCD02575359
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YEQVNAGNEONSTR-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :226199
Synonyms :

Calculated chemistry of [ 6636-06-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.19
TPSA : 53.09 Ų

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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.261 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.196 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0592 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 6636-06-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6636-06-2 ]

* 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 [ 6636-06-2 ]
  • Downstream synthetic route of [ 6636-06-2 ]

[ 6636-06-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 13355-43-6 ]
  • [ 6636-06-2 ]
YieldReaction ConditionsOperation in experiment
59% With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 2 h; Was added to a mixed solvent of 1 mL of tetrahydrofuran, 0.5 mL of methanol and 0.5 mL of water5-phenylpyrrole-2-carboxylate (20 mg, 0.09 mmol)After stirring at room temperature, LiOH (4 mg, 0.18 mmol) was added,After 2 hours of stirring at room temperature, the TLC assay showed complete reaction,The solvent was removed by a rotary evaporator, and ice water was added to the reaction residue,Then adding 1 M HCl solution to acidify and filter to give the product 10 mg,Yield 59percent.
Reference: [1] Patent: CN107151255, 2017, A, . Location in patent: Paragraph 0244; 0245; 0246
[2] Magnetic Resonance in Chemistry, 2009, vol. 47, # 12, p. 1101 - 1109
  • 2
  • [ 70958-09-7 ]
  • [ 6636-06-2 ]
YieldReaction ConditionsOperation in experiment
63% With sodium hydroxide In ethanol; water for 12 h; Reflux General procedure: The appropriate trifluoroethanone 2 (1 equiv) was added to a solution of NaOH (3 equiv) in a H2O–EtOH mixture (1:1, 0.33 M). The resulting reaction mixture was refluxed for 12 h and cooled to r.t. A concentrated aqueous HCl solution (~12 M, 3 equiv) was added dropwise. The resulting precipitate was filtered off and washed with H2O. If no precipitation occurred, the reaction mixture was extracted with Et2O or EtOAc (3 x 100 mL). The combined organic layer was washed with brine, dried over MgSO4, filtered, and evaporated. If necessary, the acids could be purified by chromatography (hexanes–EtOAc, 1:1).
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 5, p. 516 - 520[2] Khimiya Geterotsiklicheskikh Soedinenii, 1990, # 5, p. 612 - 616
[3] Synthesis (Germany), 2017, vol. 49, # 16, p. 3692 - 3699
  • 3
  • [ 952-27-2 ]
  • [ 6636-06-2 ]
Reference: [1] Patent: US6306891, 2001, B1,
  • 4
  • [ 144978-35-8 ]
  • [ 6636-06-2 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 39, p. 6317 - 6320
  • 5
  • [ 153783-18-7 ]
  • [ 6636-06-2 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 39, p. 6317 - 6320
  • 6
  • [ 3042-22-6 ]
  • [ 6636-06-2 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 16, p. 3692 - 3699
  • 7
  • [ 108-86-1 ]
  • [ 6636-06-2 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 16, p. 3692 - 3699
  • 8
  • [ 2199-43-1 ]
  • [ 6636-06-2 ]
Reference: [1] Patent: CN107151255, 2017, A,
  • 9
  • [ 153783-23-4 ]
  • [ 6636-06-2 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 39, p. 6317 - 6320
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