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[ CAS No. 25379-88-8 ] {[proInfo.proName]}

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Chemical Structure| 25379-88-8
Chemical Structure| 25379-88-8
Structure of 25379-88-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25379-88-8 ]

CAS No. :25379-88-8 MDL No. :MFCD00583539
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UGFILLIGHGZLHE-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :11008556
Synonyms :
Methyl 2-(3,4-dihydroxyphenyl)acetate;3,4-Dihydroxyphenylacetic acid methyl ester
Chemical Name :Methyl 2-(3,4-dihydroxyphenyl)acetate

Calculated chemistry of [ 25379-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.35
TPSA : 66.76 ?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 : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.1 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -2.31
Solubility : 0.887 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.41 mg/ml ; 0.0187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 25379-88-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25379-88-8 ]

* 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 [ 25379-88-8 ]

[ 25379-88-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 25379-88-8 ]
  • [ 106-93-4 ]
  • [ 25379-89-9 ]
YieldReaction ConditionsOperation in experiment
1.3 g With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 4.0h; To a solution of methyl 2- (3, 4-dihydroxyphenyl) acetate (4 g, 0.022 mol) in DMF (20 mL) were added 1, 2-dibromoethane (4.09 g, 0.022 mol) and K2CO3 (6 g, 0.044mol) . The reaction mixture was heated to 80 for 4h. The reaction mixture was then poured into water, extracted with ethyl acetate, dried over anhydrous Na2SO4, filtered, and concentrated to dryness. The residue was purified by column chromatography on silica gel (eluting PE/EA10: 1) to give the desired product (1.3 g) . [1183] 1H NMR (DMSO-d6) : δ 6.73 -6.81 (m, 3H) , 6.65 -6.73 (m, 1H) , 4.16 -4.27 (m, 5H) , 3.55 (s, 3H) . LC-MS: m/z 223.1 (M+H) +.
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