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[ CAS No. 84-54-8 ] {[proInfo.proName]}

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Chemical Structure| 84-54-8
Chemical Structure| 84-54-8
Structure of 84-54-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 84-54-8 ]

CAS No. :84-54-8 MDL No. :MFCD00001235
Formula : C15H10O2 Boiling Point : -
Linear Structure Formula :C6O2CH4CHCHC6H4 InChI Key :NJWGQARXZDRHCD-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :6773
Synonyms :
Tectoquinone
Chemical Name :2-Methylanthracene-9,10-Dione

Calculated chemistry of [ 84-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.72
TPSA : 34.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0133 mg/ml ; 0.0000599 mol/l
Class : Moderately soluble
Log S (Ali) : -4.36
Solubility : 0.00978 mg/ml ; 0.000044 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.64
Solubility : 0.000513 mg/ml ; 0.00000231 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.22

Safety of [ 84-54-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84-54-8 ]

* 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 [ 84-54-8 ]

[ 84-54-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 84-54-8 ]
  • [ 117-78-2 ]
YieldReaction ConditionsOperation in experiment
85% With chromium(VI) oxide; acetic acid; at 85℃; for 16h; 2-Methylanthraquinone (1) (1 g, 4.5 mmol) and acetic acid (50 mL) were added to a double-necked flask fittedwith a condenser. A mechanical stirrer and a thermocouple were also placed into the flask. The reactionmixture was warmed gently with stirring to dissolve 2-methylanthraquinone. Then anhydrous CrO3 (5.4 g,54 mmol) was added slowly with vigorous stirring. The solution mixture was heated to 85 C and kept atthat temperature overnight (16 h) with stirring. Then the completed reaction mixture was cooled at roomtemperature and diluted with 150 mL of distilled water. The resulting precipitate was filtered and washedwith water until the blue color of chromium salts disappeared. The obtained solid was recrystallized in aceticacid to yield anthraquinone-2-carboxylic acid (2) as white crystalline solid. Yield: 85percent. 1 H NMR (400 MHz,DMSO-d6) 13.73 (s, 1H), 8.64 (d, J = 1.7 Hz, 1H), 8.38 (dd, J = 8.0, 1.6 Hz, 1H), 8.28 (dd, J = 8.0, 1.9Hz, 1H), 8.21 (dd, J = 5.1, 2.2 Hz, 2H), 8.01?7.90 (m, 2H). 13 C NMR (100 MHz, d6 -DMSO) 181.9, 181.8,165.9, 135.6, 135.5, 134.7, 134.7, 134.4, 133.1, 133.0 (2C), 127.3, 127.2, 126.8 (2C).
42.9% With chromium(VI) oxide; acetic acid; at 80 - 120℃; for 1h; To a 500 mL reaction flask was added 2-methyl-9,10-anthraquinone (8.9 g, 40 mmol) And glacial acetic acid (180 mL, 20 mL / g), stirred at 80 ° C, Silica oxide (40 g, 0.4 mol) was slowly added in portions, After the temperature is stable, the temperature is raised to 120 ° C. After cooling, the mixture was washed with water to obtain 4.32 g of a pale yellow cotton solid in a yield of 42.9percent.
With ammonium hydroxide; sodium dichromate; In sulfuric acid; water; Reference Preparation 6 -Anthraquinone-2-carboxylic acid. 2-Methylanthraquinone (3 g.) was dissolved in sulphuric acid (15 ml) and the solution cooled and diluted with water (15 ml) The mixture was then cooled and stirred vigorously during the portionwise addition of powdered sodium dichromate (9 g.) and finally heated on the steam-bath for 3 hours, cooled and treated with water (100 ml.). The precipitated solid was filtered, washed well with water and treated with hot dilute aqueous ammonia (60 ml. water and 2 ml. of 0.880 ammonia). The solution was filtered hot and acidified with hydrochloric acid; the pale yellow precipitate was filtered, washed with water and dried to give anthraquinone-2-carboxylic acid, m.p. 291°-292° unchanged by recrystallisation from dimethylformamide.
With ammonium hydroxide; sodium dichromate; In sulfuric acid; water; REFERENCE PREPARATION 6 Anthraquinone-2-carboxylic acid 2-Methylanthraquinone (3 g.) was dissolved in sulphuric acid (15 ml) and the solution cooled and diluted with water (15 ml). The mixture was then cooled and stirred vigorously during the portionwise addition of powered sodium dichromate (9 g.) and finally heated on the steam-bath for 3 hours, cooled and treated with water (100 ml.). The precipitated solid was filtered washed well with water and treated with hot dilute aqueous ammonia (60 ml. water and 2 ml. of 0.880 ammonia). The solution was filtered hot and acidified with hydrochloric acid; the pale yellow precipitate was filtered, washed with water and dried to give anthraquinone-2-carboxylic acid, m.p. 291°-292° unchanged by recrystallisation from dimethylformamide.

  • 2
  • [ 84-54-8 ]
  • [ 117-78-2 ]
  • [ 96416-33-0 ]
  • 3
  • [ 84-54-8 ]
  • [ 64-19-7 ]
  • [ 117-78-2 ]
  • [ 96416-33-0 ]
  • 4
  • [ 84-54-8 ]
  • [ 108-24-7 ]
  • [ 117-78-2 ]
  • [ 85637-31-6 ]
  • 5
  • [ 84-54-8 ]
  • [ 7782-50-5 ]
  • [ 98-95-3 ]
  • [ 117-78-2 ]
  • 6
  • [ 7664-93-9 ]
  • [ 84-54-8 ]
  • CrO3 [ No CAS ]
  • [ 117-78-2 ]
  • 7
  • [ 84-54-8 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
  • [ 117-78-2 ]
  • 8
  • [ 7664-93-9 ]
  • [ 84-54-8 ]
  • K2cr2O7 [ No CAS ]
  • [ 117-78-2 ]
  • 9
  • [ 84-54-8 ]
  • [ 7782-50-5 ]
  • [ 98-95-3 ]
  • [ 6374-87-4 ]
  • [ 117-78-2 ]
  • 10
  • [ 613-12-7 ]
  • [ 64-19-7 ]
  • chromic acid [ No CAS ]
  • [ 84-54-8 ]
  • [ 117-78-2 ]
  • 11
  • dichlorine monoxide [ No CAS ]
  • [ 84-54-8 ]
  • [ 76213-20-2 ]
  • [ 117-78-2 ]
YieldReaction ConditionsOperation in experiment
92.5% In tetrachloromethane; dichloromethane; EXAMPLE 23 STR41 2-Methylanthraquinone (5.89 g, 0.0265 mole) and dichlorine monoxide (5.77 g, 0.0664 mole) in carbon tetrachloride (70 ml) were heated in a Carrius tube as described in Example 6 at 75° for 20.25 hrs. The product which separated as a yellow crystalline solid was dissolved in methylene chloride and filtered to separate a solid (0.49 g) judged from its infrared spectra to be anthraquinone-2-carboxylic acid. The filtrate was dried (MgSO4) and the solvent removed on a rotary evaporator to give 2-trichloromethylanthraquinone as a yellow crystalline solid (8.49 g, purity by HPLC 94.26percent; yield 92.5percent). An aliquot of the product was recrystallized from carbon tetrachloride and then sublimed (0.1mu) to give pure anthraquinone-2-carboxylic acid, mp 157-158.2. Anal. Calcd. for C15 H7 Cl3 O2: C, 55.34; H, 2.17; Cl, 32.67; O, 9.83. Found: C, 55.02 H, 2.28 Cl, 33.08.
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