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[ CAS No. 223575-69-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 223575-69-7
Chemical Structure| 223575-69-7
Chemical Structure| 223575-69-7
Structure of 223575-69-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223575-69-7 ]

CAS No. :223575-69-7 MDL No. :MFCD06657778
Formula : C10H7NOS Boiling Point : -
Linear Structure Formula :- InChI Key :PFOXNJMCQNJJES-UHFFFAOYSA-N
M.W : 189.23 Pubchem ID :15532482
Synonyms :

Calculated chemistry of [ 223575-69-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.94
TPSA : 58.2 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.288 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.221 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.76
Solubility : 0.0327 mg/ml ; 0.000173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 223575-69-7 ]

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

Application In Synthesis of [ 223575-69-7 ]

* 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.

  • Upstream synthesis route of [ 223575-69-7 ]
  • Downstream synthetic route of [ 223575-69-7 ]

[ 223575-69-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3034-53-5 ]
  • [ 40138-16-7 ]
  • [ 223575-69-7 ]
YieldReaction ConditionsOperation in experiment
38% With sodium carbonate In water; acetonitrile at 160℃; for 0.0833333 h; Microwave irradiation 6.21.
Synthesis of (S)-2-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(2-thiazol-2-yl-phenyl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid
To a 40 ml microwave reactor, was added 1.04 g of 2-formyl phenylboronic acid (6.9 mmoles), 1.14 g of 2-bromo thiazole (6.9 mmoles), 240 mg of palladium bistriphenyl-phosphine dichloride (Pd(PPh3)2Cl2, 0.34 mmoles).
Then, 13.8 ml of 1M Na2CO3 (13.8 mmoles) and 10 ml of CH3CN were added to the mixture.
The reactor was sealed, and the reaction was run under microwave at 160° C. for 5 minutes. LCMS shows completion of the reaction with desired product.
The reaction mixture was then poured into a separation funnel.
Then 200 ml of methylene chloride and 100 ml of water were added for extraction.
The methylene chloride layer was dried over MgSO4.
Removal of solvent gave a crude product, which was purified by silica gel column chromatography eluding with hexanes/ethyl acetate mixture (5/1 to 2/1) to give pure 2-thiazol-2-yl-benzaldehyde (0.5 g, yield: 38percent).
38% With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In acetonitrile at 160℃; for 0.0833333 h; Sealed tube; Microwave irradiation To a 40 ml microwave reactor was added 1.04 g of 2-formylphenylboronic acid (6.9 mmol) of 1.14 g of 2-bromothiazole(6.9 mmol), 240 mg of bistriphenyl-phosphine palladium dichloride (Pd (PPh3) 2Cl2, 0.34 mmol). then,To the mixture was added 13.8 ml of 1 M Na2CO3 (13.8 mmol) and 10 ml of CH3CN. Sealed reactor,The reaction was run under microwave at 160 ° C for 5 minutes.LCMS shows the desired reaction of the desired product. The reaction mixture was then poured into a separation funnel. Add 200 ml of dichloromethaneAlkane and 100 ml of water for extraction. The dichloromethane layer was dried over MgSO4. The solvent was removed to give the crude product, which was passed through siliconThe column chromatography was eluted with a hexane / ethyl acetate mixture (5/1 to 2/1)To give pure 2-thiazol-2-yl-benzaldehyde (0.5 g, yield: 38percent).
Reference: [1] Patent: US2008/153852, 2008, A1, . Location in patent: Page/Page column 20
[2] Patent: CN104045626, 2017, B, . Location in patent: Paragraph 0240
[3] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 18, p. 8607 - 8618
[4] Patent: EP1392687, 2017, B1, . Location in patent: Paragraph 0133-0136
  • 2
  • [ 3034-53-5 ]
  • [ 6630-33-7 ]
  • [ 223575-69-7 ]
Reference: [1] Synthesis, 2001, # 1, p. 128 - 134
  • 3
  • [ 3034-53-5 ]
  • [ 40138-16-7 ]
  • [ 223575-69-7 ]
Reference: [1] Patent: US2009/29993, 2009, A1,
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