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

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3d Animation Molecule Structure of 4191-73-5
Chemical Structure| 4191-73-5
Chemical Structure| 4191-73-5
Structure of 4191-73-5 * Storage: {[proInfo.prStorage]}
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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 :- InChI Key :CMHMMKSPYOOVGI-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :20161
Synonyms :
Isopropylparaben

Calculated chemistry of [ 4191-73-5 ]

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 Ų

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.

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

[ 4191-73-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-63-0 ]
  • [ 99-96-7 ]
  • [ 4191-73-5 ]
YieldReaction ConditionsOperation in experiment
55% 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.#10;
Reference: [1] Synthesis, 2003, # 16, p. 2479 - 2482
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2004, vol. 179, # 6, p. 1187 - 1191
[3] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 6, p. 1564 - 1569
[4] Journal of the Society of Chemical Industry, London, 1947, vol. 66, p. 175
[5] Archiv der Pharmazie (Weinheim, Germany), 1938, vol. 276, p. 154,162
[6] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1910 - 1913
[7] Journal of Agricultural and Food Chemistry, 2007, vol. 55, # 23, p. 9365 - 9372
  • 2
  • [ 201230-82-2 ]
  • [ 67-63-0 ]
  • [ 108-95-2 ]
  • [ 4191-73-5 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 22, p. 2877 - 2881
  • 3
  • [ 4541-32-6 ]
  • [ 37470-70-5 ]
  • [ 1311175-61-7 ]
  • [ 4191-73-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 13, p. 5198 - 5206
[2] Journal of Organic Chemistry, 2011, vol. 76, # 13, p. 5198 - 5206
  • 4
  • [ 99-76-3 ]
  • [ 67-63-0 ]
  • [ 4191-73-5 ]
Reference: [1] Synthesis, 2003, # 16, p. 2479 - 2482
  • 5
  • [ 555-31-7 ]
  • [ 99-76-3 ]
  • [ 4191-73-5 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1953, vol. 286, p. 324,327
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