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[ CAS No. 149-91-7 ] {[proInfo.proName]}

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Chemical Structure| 149-91-7
Chemical Structure| 149-91-7
Structure of 149-91-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 149-91-7 ]

CAS No. :149-91-7 MDL No. :MFCD00002510
Formula : C7H6O5 Boiling Point : -
Linear Structure Formula :C6H2(OH)3COOH InChI Key :-
M.W : 170.12 Pubchem ID :-
Synonyms :
3,4,5-Trihydroxybenzoic acid;NSC 20103;HSDB 2117;NSC 674319
Chemical Name :3,4,5-Trihydroxybenzoic acid

Calculated chemistry of [ 149-91-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 39.47
TPSA : 97.99 ?2

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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.21
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.9 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -2.34
Solubility : 0.786 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.04
Solubility : 155.0 mg/ml ; 0.91 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 149-91-7 ]

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 [ 149-91-7 ]

* 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.

  • Downstream synthetic route of [ 149-91-7 ]

[ 149-91-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 3337-62-0 ]
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  • 2
  • [ 92631-82-8 ]
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  • [ 4773-96-0 ]
  • 3
  • tannin [ No CAS ]
  • [ 149-91-7 ]
  • [ 618-73-5 ]
  • 4
  • [ 3337-62-0 ]
  • [ 7732-18-5 ]
  • barium hydroxide [ No CAS ]
  • [ 149-91-7 ]
  • 5
  • [ 3337-62-0 ]
  • [ 7758-99-8 ]
  • KOH-solution [ No CAS ]
  • [ 149-91-7 ]
  • 6
  • [ 3337-62-0 ]
  • KOH [ No CAS ]
  • [ 149-91-7 ]
  • 8
  • [ 149-91-7 ]
  • [ 7768-28-7 ]
  • C15H14O6 [ No CAS ]
  • 9
  • [ 6638-05-7 ]
  • [ 149-91-7 ]
  • 10
  • [ 149-91-7 ]
  • [ 363-52-0 ]
  • [ 1416324-76-9 ]
YieldReaction ConditionsOperation in experiment
9% With dihydrogen peroxide; horseradish peroxidase; In acetone;pH 5.0; General procedure: A: Catechol (110 mg, 1.00 mmol ) and pyrogallol (126 mg, 1.00 mmol) were dissolved in a mixture of acetone-pH 5.0 phosphate-citrate (1 : 1=0.2 M Na2HP04: 0.1 M citrate) buffer (1 :5 v/v, 5 lnL), which contained 0.1 mg horseradish peroxidase (cas 9003-99-0, 5KU, Fisher). Four aliquots of 3percent H2O2 (2 mL each) were added eveiy 10 min over 40 min while stirring. After 2-3 h, the resulting orange precipitate was filtered off, washed with water (3 x 6 mL) and dried under high vacuum condition to give a mixture of 2 and NCI35676 (purpurogallin). The mixture was purified by flash chromatography on silica gel, using ethyl acetate/hexane ( 1 :4) as eluent, to give 2 as an orange solid (23 mg, 1 1 percent). 3,4,6-trihydroxy-5H-benzo[7]annulen-5-one (2). Following the general method IA, gave 2 as an orange solid (23 mg, 11 percent). Following the general method IA, using <strong>[363-52-0]3-fluorocatechol</strong> (128 mg, 1.00 mmol) instead of catechol, gave an orange solid. The mixture was purified by flash chromatography on silica gel, using ethyl acetate/hexane (1 :4) as eluent, to give 3 as an orange solid (20 mg, 9 percent): NMR (300 MHz, DMSO) delta 15.45 (s, 1H), 9.81 (s, 2H), 7.53-7.37 (m, 2H), 7.19 (dd, J= 9.6, 0.7 Hz, 1H), 6.86 (dd, J= 11.4, 9.6 Hz, 1H); 13C NMR (75 MHz, DMSO) delta 184.20, 155.77, 154.17, 152.58, 134.70, 132.41, 124.98, 118.61, 118.17, 110.76, 110.50; HRMS (ESI): calcd for: C?H7F04 [M-H]' = 221.0255, obsd [M-H]"= 221.0255.
  • 11
  • [ 94-26-8 ]
  • [ 99-50-3 ]
  • [ 2474-72-8 ]
  • [ 89-86-1 ]
  • [ 149-91-7 ]
  • C7H6O5 [ No CAS ]
  • [ 123-31-9 ]
  • [ 106-51-4 ]
  • [ 108-95-2 ]
  • [ 99-96-7 ]
  • 12
  • [ 149-91-7 ]
  • [ 363-52-0 ]
  • (2-fluoro-3,4-dihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With zinc(II) chloride; trichlorophosphate; at 80℃; for 2h; 3,4,5-trihydroxybenzoic acid, 3-fluorobenzene-l,2-diol, anhydrous zinc chloride and phosphorous oxychloride were combined in a round bottom flask, stirred and heated to 80°C for 2 hours. After cooling, the product was precipitated from the reaction mixture by addition of a mixture of water and ice. The product was washed with water, treated with a solution of sodium bicarbonate, washed again with water and finally recrystallized from aqueous solution to yield the desired product.
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