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[ CAS No. 1818-27-5 ] {[proInfo.proName]}

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Chemical Structure| 1818-27-5
Chemical Structure| 1818-27-5
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Product Details of [ 1818-27-5 ]

CAS No. :1818-27-5 MDL No. :MFCD00601422
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WCJLAYDOJJYRHF-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :74559
Synonyms :

Calculated chemistry of [ 1818-27-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.71
TPSA : 77.76 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 : Yes
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.25 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (Ali) : -2.32
Solubility : 0.814 mg/ml ; 0.00484 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.0
Solubility : 16.7 mg/ml ; 0.0995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 1818-27-5 ]

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 [ 1818-27-5 ]

* 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 [ 1818-27-5 ]
  • Downstream synthetic route of [ 1818-27-5 ]

[ 1818-27-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 66003-50-7 ]
  • [ 1818-27-5 ]
YieldReaction ConditionsOperation in experiment
66.9% With trichlorosilane In chlorobenzene at 20℃; for 24 h; Inert atmosphere Compound 2 (4 g, 19.03 mmol) was dissolved in chlorobenzene (20 mL) at room temperature, protected with nitrogen, and trichlorosilane (6.6 g 49.47 mmol) was slowly added dropwise; the mixture was heated at reflux for one day and the chlorobenzene was separated by rotary evaporation. The mixture was dissolved in ImoL/L hydrochloric acid (50 mL), extracted with ethyl acetate, and after-treated, and was purified by silica gel column chromatography to give a pale yellow solid 3 (2.1 g, 12.7 mmol). The yield was 66.9percent.
Reference: [1] Patent: CN107935982, 2018, A, . Location in patent: Paragraph 0023; 0024
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 13, p. 3872 - 3875
  • 2
  • [ 1818-28-6 ]
  • [ 1818-27-5 ]
YieldReaction ConditionsOperation in experiment
75.87% With aluminum (III) chloride In chlorobenzene at 20℃; for 12 h; A solution of 2,4,5-trimethoxyacetophenone (4.00 g,19.03 mmol) in chlorobenzene (20 mL) was treated with AlCl3(6.60 g, 49.47 mmol) at room temperature and then refluxed for12 h. The solvent was evaporated and the residue was hydrolyzedwith cooled 1 M HCl (50 mL) and extracted with ethyl acetate(3 50 mL). The organic layer was washed with water (2 50 mL), dried over sodium sulfate anhydrous and then filtered.After evaporation, the crude product was purified by column chromatography(methanol/dichloromethane [0.5:9.5]) to provide2,4,5-trihydroxyacetophenone as the pale yellow solid (2.42 g,75.87percent); m.p. 206–207 C; FTIR (KBr) (cm1): 3405, 3238 (OAHst.), 1634 (CO st.) 1589, 1536 (CC st.), 1300, 1211, 1135 (CAOst.); 1H NMR 300 MHz (CD3OD): d 2.46 (s, 3H, CH3), 6.27 (s, 1H,H3), 7.14 (s, 1H, H6); HRMS (ESI) m/z calculated for C8H8O4,168.0428 [M]+, 167.0350 [MH]+; found 167.0356 [MH]+.
Reference: [1] Bioorganic Chemistry, 2014, vol. 57, p. 142 - 147
  • 3
  • [ 613-03-6 ]
  • [ 1818-27-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1910, vol. 40 II, p. 349[2] Gazzetta Chimica Italiana, 1913, vol. 43 I, p. 165,167 Anm.
[3] Journal of the Chemical Society, 1933, p. 1073,1075
[4] Patent: US2763691, 1952, ,
[5] Patent: US2763691, 1952, ,
[6] Patent: US2763691, 1952, ,
[7] Gazzetta Chimica Italiana, 1910, vol. 40 II, p. 349[8] Gazzetta Chimica Italiana, 1913, vol. 43 I, p. 165,167 Anm.
[9] Gazzetta Chimica Italiana, 1910, vol. 40 II, p. 349[10] Gazzetta Chimica Italiana, 1913, vol. 43 I, p. 165,167 Anm.
[11] Journal of the Chemical Society, 1934, p. 1625,1628
[12] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2> 136, p. 205,209
[13] Journal of the Chemical Society, 1934, p. 1625,1628
  • 4
  • [ 108-24-7 ]
  • [ 106-51-4 ]
  • [ 1818-27-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 18, p. 6692 - 6698
[2] Patent: US2763691, 1952, ,
  • 5
  • [ 533-31-3 ]
  • [ 1818-27-5 ]
Reference: [1] Patent: CN107935982, 2018, A,
  • 6
  • [ 533-73-3 ]
  • [ 108-24-7 ]
  • [ 64-19-7 ]
  • [ 1818-27-5 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1073,1075
  • 7
  • [ 533-73-3 ]
  • [ 75-05-8 ]
  • [ 1818-27-5 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1073,1075
[2] Journal of the Chemical Society, 1934, p. 1625,1628
[3] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2> 136, p. 205,209
  • 8
  • [ 89-84-9 ]
  • [ 1818-27-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1913, vol. 43 I, p. 170
  • 9
  • [ 613-03-6 ]
  • [ 64-19-7 ]
  • [ 1818-27-5 ]
Reference: [1] Journal of the Chemical Society, 1932, p. 2420,2422
[2] Journal of the Chemical Society, 1934, p. 1625,1628
  • 10
  • [ 7446-70-0 ]
  • [ 613-03-6 ]
  • [ 1818-27-5 ]
  • [ 2999-24-8 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1625,1628
[2] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2> 136, p. 205,209
[3] Gazzetta Chimica Italiana, 1951, vol. 81, p. 553,556,557
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