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[ CAS No. 4191-73-5 ] {[proInfo.proName]}

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Chemical Structure| 4191-73-5
Chemical Structure| 4191-73-5
Structure of 4191-73-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4191-73-5 ]

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Product Details of [ 4191-73-5 ]

CAS No. :4191-73-5 MDL No. :MFCD00016468
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :HOC6H4COOC3H7 InChI Key :CMHMMKSPYOOVGI-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :20161
Synonyms :
Isopropylparaben
Chemical Name :Isopropyl Paraben

Calculated chemistry of [ 4191-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.36
TPSA : 46.53 ?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 : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.239 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0633 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.837 mg/ml ; 0.00465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 4191-73-5 ]

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 [ 4191-73-5 ]

* 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.

  • Downstream synthetic route of [ 4191-73-5 ]

[ 4191-73-5 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 4191-73-5 ]
  • [ 869-24-9 ]
  • 4-(2-diethylamino-ethoxy)-benzoic acid isopropyl ester [ No CAS ]
  • 2
  • [ 555-31-7 ]
  • [ 99-76-3 ]
  • [ 4191-73-5 ]
  • 3
  • [ 67-63-0 ]
  • [ 99-96-7 ]
  • [ 4191-73-5 ]
YieldReaction ConditionsOperation in experiment
92.8% With methanesulfonic acid; choline chloride;Reflux; In the first step, 1 mol of choline chloride and 2 mol of methanesulfonic acid are added to the reaction vessel, and stirred at 80 C until fully dissolved to obtain a eutectic solvent;In the second step, after the reaction system is cooled to room temperature, 1 mol of p-hydroxybenzoic acid and 1.2 mol of isopropanol are added, the temperature is slowly raised, and the reaction is refluxed, and TLC is monitored until the end of the reaction;In the third step, the reaction solution is cooled to room temperature, a solid is precipitated, and suction filtration is carried out. The filter cake is washed with a small amount of water to obtain paraben ester, the yield is 92.8%, m.p. 101 to 104 C; and the filtrate is recovered to obtain a eutectic solvent.
55% With thionyl chloride; at 0℃;Reflux; Inert atmosphere; General procedure: Thionyl chloride (1.16 g, 1.5 equiv) was added drop-wise to a solution of acid (1.0 g, 1.0 equiv) in the corresponding alcohol (15 ml) at 0&d eg;C. The solution was refluxed under a nitrogen atmosphere until all starting material was consumed (TLC monitoring). Then the solvent was removed under vacuo and the residue was purified by silica gel column chromatography eluting with ethyl acetate/n-hexane to afford the corresponding carboxylic esters.
  • 4
  • [ 4191-73-5 ]
  • [ 572-09-8 ]
  • [ 124103-79-3 ]
  • 5
  • [ 2212-05-7 ]
  • [ 4191-73-5 ]
  • [ 60377-02-8 ]
  • 6
  • [ 2210-72-2 ]
  • [ 4191-73-5 ]
  • [ 70193-75-8 ]
  • 7
  • [ 4191-73-5 ]
  • [ 60378-03-2 ]
  • [ 60377-24-4 ]
  • 8
  • [ 4191-73-5 ]
  • [ 3101-60-8 ]
  • [ 70193-84-9 ]
  • 9
  • [ 4191-73-5 ]
  • [ 3101-60-8 ]
  • [ 60377-16-4 ]
  • 10
  • [ 123-75-1 ]
  • [ 50-00-0 ]
  • [ 4191-73-5 ]
  • 4-Hydroxy-3,5-bis-pyrrolidin-1-ylmethyl-benzoic acid isopropyl ester; hydrochloride [ No CAS ]
  • 11
  • [ 39649-71-3 ]
  • [ 4191-73-5 ]
  • C23H28O5 [ No CAS ]
  • 12
  • [ 40782-53-4 ]
  • [ 4191-73-5 ]
  • C25H32O5 [ No CAS ]
  • 13
  • [ 16331-46-7 ]
  • [ 4191-73-5 ]
  • C19H20O5 [ No CAS ]
  • 14
  • [ 34446-64-5 ]
  • [ 4191-73-5 ]
  • 4-[(E)-3-(4-Methoxy-phenyl)-acryloyloxy]-benzoic acid isopropyl ester [ No CAS ]
  • 15
  • [ 4191-73-5 ]
  • [ 50625-44-0 ]
  • C27H36O5 [ No CAS ]
  • 16
  • [ 4191-73-5 ]
  • [ 40782-58-9 ]
  • C20H22O5 [ No CAS ]
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