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[ CAS No. 19675-63-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19675-63-9
Chemical Structure| 19675-63-9
Chemical Structure| 19675-63-9
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Product Details of [ 19675-63-9 ]

CAS No. :19675-63-9 MDL No. :MFCD00016543
Formula : C10H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HAEJSGLKJYIYTB-ZZXKWVIFSA-N
M.W : 192.17 Pubchem ID :697959
Synonyms :

Calculated chemistry of [ 19675-63-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.07
TPSA : 74.6 Ų

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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.94 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.51
Solubility : 0.596 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.24
Solubility : 11.1 mg/ml ; 0.0578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 19675-63-9 ]

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 [ 19675-63-9 ]

* 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.

  • Upstream synthesis route of [ 19675-63-9 ]
  • Downstream synthetic route of [ 19675-63-9 ]

[ 19675-63-9 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 19675-63-9 ]
  • [ 10602-00-3 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 2585 - 2593
  • 2
  • [ 619-58-9 ]
  • [ 79-10-7 ]
  • [ 19675-63-9 ]
YieldReaction ConditionsOperation in experiment
73% With tributyl-amine; potassium carbonate In N,N-dimethyl-formamideGreen chemistry General procedure: In a typical reaction, aryl halides (9 mmol), phenylethylene (15 mmol) (or acrylic acid), tributylamine (30 mmol) and DMF (10 mL) were placed in a round-bottomed flask with 1.47 molpercent AOFs–Ni(0) as catalyst. The reaction was carried out in a temperature controlled oil bath. After completion of the reaction, the mixture was cooled to room temperature. Then the AOFs–Ni(0) was separated from the mixture by filtration and washed sequentially with hot ethanol and reused in thenext reaction. The filtrate was extracted with ethyl acetate (30 mL) and washed with distilled water (3 × 15 mL). The solvent was then removed by rotary evaporation to give a crude product. The crude product was purified by column chromatography on H 60-silica powder using mixed solvent (petroleum ether/ethyl acetate = 3/1). The pure products were characterised by melting point, 1H NMR, HRMS and GC-MS spectroscopy.#10;#10;
Reference: [1] RSC Advances, 2016, vol. 6, # 20, p. 16115 - 16121
[2] Applied Organometallic Chemistry, 2012, vol. 26, # 1, p. 16 - 20
[3] Journal of Chemical Research, 2016, vol. 40, # 3, p. 164 - 166
  • 3
  • [ 141-82-2 ]
  • [ 619-66-9 ]
  • [ 19675-63-9 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 28, p. 8673 - 8680
[2] Revue Roumaine de Chimie, 1999, vol. 44, # 3, p. 265 - 271
[3] Journal of the Chemical Society, 1928, p. 2576
[4] Journal of the Chemical Society, 1928, p. 2576
  • 4
  • [ 19473-96-2 ]
  • [ 19675-63-9 ]
Reference: [1] Heterocycles, 1995, vol. 41, # 8, p. 1659 - 1666
  • 5
  • [ 108-24-7 ]
  • [ 619-66-9 ]
  • [ 19675-63-9 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 2585 - 2593
  • 6
  • [ 619-66-9 ]
  • [ 19675-63-9 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 1586
[2] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
  • 7
  • [ 1571-08-0 ]
  • [ 19675-63-9 ]
Reference: [1] Heterocycles, 1995, vol. 41, # 8, p. 1659 - 1666
  • 8
  • [ 10602-01-4 ]
  • [ 19675-63-9 ]
Reference: [1] Journal of Organic Chemistry, 1966, vol. 31, p. 2585 - 2593
  • 9
  • [ 623-27-8 ]
  • [ 19675-63-9 ]
Reference: [1] Chemische Berichte, 1912, vol. 45, p. 1586
[2] Chemische Berichte, 1912, vol. 45, p. 1586
[3] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
  • 10
  • [ 31419-41-7 ]
  • [ 19675-63-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
  • 11
  • [ 623-24-5 ]
  • [ 19675-63-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
  • 12
  • [ 6287-86-1 ]
  • [ 19675-63-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
  • 13
  • [ 19675-63-9 ]
  • [ 38628-51-2 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 28, p. 8673 - 8680
[2] Journal of the Chemical Society, 1928, p. 2576
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