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[ CAS No. 89-84-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89-84-9
Chemical Structure| 89-84-9
Structure of 89-84-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 89-84-9 ]

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Product Citations

Product Details of [ 89-84-9 ]

CAS No. :89-84-9 MDL No. :MFCD00002279
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :HOC6H3(OH)(C(O)CH3) InChI Key :SULYEHHGGXARJS-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :6990
Synonyms :
Resacetophenone;1-?(2,?4-?Dihydroxyphenyl)?ethanone;4-Acetylresorcinol;2,4-Dihydroxyacetophenone
Chemical Name :2,4-Dihydroxyacetophenone

Calculated chemistry of [ 89-84-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.68
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.05 mg/ml ; 0.00691 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.514 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.13 mg/ml ; 0.0272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 89-84-9 ]

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 [ 89-84-9 ]

* 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.

  • Downstream synthetic route of [ 89-84-9 ]

[ 89-84-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 89-84-9 ]
  • [ 3847-57-2 ]
  • 7-acetoxy-4-methyl-3-(4-nitro-phenyl)-coumarin [ No CAS ]
  • 2
  • [ 89-84-9 ]
  • [ 1818-27-5 ]
  • 3
  • [ 89-84-9 ]
  • [ 3381-87-1 ]
  • [ 103633-37-0 ]
  • [ 103633-36-9 ]
  • 4
  • [ 89-84-9 ]
  • [ 1202-25-1 ]
  • 1-(2,4-Dihydroxy-phenyl)-3-(4-dimethylamino-phenyl)-propane-1,3-dione [ No CAS ]
  • 7
  • [ 123-75-1 ]
  • [ 7731-02-4 ]
  • [ 89-84-9 ]
  • [ 62756-43-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In toluene; EXAMPLE 31 304 g of 2,4-dihydroxy-acetophenone and 142 g of pyrrolidine are stirred in 1 l of toluene. 320 g of 1-N-pyrrolidinyl-cyclohexane are then added and the mixture is stirred for 3 hours at 25 and then for a further 3 hours at the reflux temperature. After cooling, 1 kg of ice and 1 l 4 N HCl are stirred into the dark solution. After a short time 2,2-pentamethylene-7-hydroxychroman-4-one precipitates out from the organic phase and is filtered off and rinsed with water. The toluene is separated off from the filtrate and concentrated to about 400 ml, whereupon a further fraction precipitates. Total yield 339 g (73% of the theoretical yield): melting point: 170-171.
  • 8
  • [ 89-84-9 ]
  • [ 4876-10-2 ]
  • [ 1299366-58-7 ]
  • 9
  • [ 89-84-9 ]
  • [ 1668-54-8 ]
  • [ 1465740-19-5 ]
  • 10
  • [ 40915-37-5 ]
  • [ 89-84-9 ]
  • C20H24O5 [ No CAS ]
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