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[ CAS No. 14527-41-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14527-41-4
Chemical Structure| 14527-41-4
Chemical Structure| 14527-41-4
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Product Details of [ 14527-41-4 ]

CAS No. :14527-41-4 MDL No. :MFCD03428539
Formula : C4H3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :YZVFSQQHQPPKNX-UHFFFAOYSA-N
M.W : 129.14 Pubchem ID :84494
Synonyms :

Calculated chemistry of [ 14527-41-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.07
TPSA : 78.43 Ų

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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.77
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 0.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.55
Solubility : 3.66 mg/ml ; 0.0283 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.18 mg/ml ; 0.00915 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.63
Solubility : 30.3 mg/ml ; 0.235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 14527-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14527-41-4 ]

* 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 [ 14527-41-4 ]
  • Downstream synthetic route of [ 14527-41-4 ]

[ 14527-41-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 32955-22-9 ]
  • [ 14527-41-4 ]
YieldReaction ConditionsOperation in experiment
57% With hydrogenchloride; sodium hydroxide In ethanol The 5-[α-hydroxy-3-(naphth-2-ylmethoxy)benzyl]thiazole used as a starting material was obtained as follows:
A mixture of ethyl thiazole-5-carboxylate (8.5 g), 2N sodium hydroxide solution (28 ml) and ethanol (50 ml) was stirred at ambient temperature for 2.5 hours.
The mixture was concentrated and partitioned between diethyl ether and water.
The aqueous layer was acidified by the addition of 2N hydrochloric acid solution and extracted with methylene chloride (6*50 ml).
The combined extracts were dried (MgSO4) and evaporated to give thiazole-5-carboxylic acid (4 g, 57percent), m.p. 214°-216° C.
Reference: [1] Patent: US5089513, 1992, A,
  • 2
  • [ 79265-30-8 ]
  • [ 14527-41-4 ]
Reference: [1] Patent: US5883102, 1999, A,
  • 3
  • [ 288-47-1 ]
  • [ 124-38-9 ]
  • [ 14527-41-4 ]
  • [ 14190-59-1 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 26, p. 8858 - 8859
  • 4
  • [ 32955-22-9 ]
  • [ 14527-41-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 262,267
[2] Helvetica Chimica Acta, 1942, vol. 25, p. 375
[3] Journal of Physical Chemistry, 1948, vol. 52, p. 729,736, 737
[4] Journal of Chemical Research, 2011, vol. 35, # 5, p. 313 - 316
  • 5
  • [ 3034-55-7 ]
  • [ 14527-41-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1954, vol. 73, p. 325,329
  • 6
  • [ 288-47-1 ]
  • [ 124-38-9 ]
  • [ 14527-41-4 ]
  • [ 14190-59-1 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 26, p. 8858 - 8859
  • 7
  • [ 186581-53-3 ]
  • [ 14527-41-4 ]
  • [ 14527-44-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 262,267
[2] Helvetica Chimica Acta, 1947, vol. 30, p. 1865,1868
  • 8
  • [ 14527-41-4 ]
  • [ 35272-15-2 ]
  • [ 61291-21-2 ]
Reference: [1] Patent: US6472404, 2002, B1,
  • 9
  • [ 14527-41-4 ]
  • [ 35272-15-2 ]
  • [ 61291-21-2 ]
Reference: [1] Patent: US6472404, 2002, B1,
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