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[ CAS No. 72850-52-3 ] {[proInfo.proName]}

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Chemical Structure| 72850-52-3
Chemical Structure| 72850-52-3
Structure of 72850-52-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72850-52-3 ]

CAS No. :72850-52-3 MDL No. :MFCD02956778
Formula : C7H5ClF3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RLZUPBSTNNZDDH-UHFFFAOYSA-N
M.W : 259.63 Pubchem ID :1235240
Synonyms :

Calculated chemistry of [ 72850-52-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.21
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 4.14
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0702 mg/ml ; 0.00027 mol/l
Class : Soluble
Log S (Ali) : -4.49
Solubility : 0.0085 mg/ml ; 0.0000327 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.136 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.81

Safety of [ 72850-52-3 ]

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

Application In Synthesis of [ 72850-52-3 ]

* 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 [ 72850-52-3 ]
  • Downstream synthetic route of [ 72850-52-3 ]

[ 72850-52-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 344-72-9 ]
  • [ 110-46-3 ]
  • [ 72850-52-3 ]
YieldReaction ConditionsOperation in experiment
71% With copper dichloride In acetonitrile at 20 - 50℃; Preparation 10Ethyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate; Slowly treat a 0 0C mixture Of CuCl2 (671 mg, 4.99 mmol) and isopentyl nitrite (732 mg, 6.24 mmol) in acetonitrile (10 mL) with ethyl 2-amino-4- (trifluoromethyl)thiazole-5-carboxylate (1.0 g, 4.16 mmol). Stir the resulting mixture at ambient temperature for 1 h. Heat to 50 0C for 1 h. Remove most of the solvents, and pour into a mixture of ice and concentrated HCl. Extract with CH2Cl2. Wash the organic layer with brine, dry over Na2SO4, filter, and concentrate under reduced pressure. Purify the resulting residue by flash silica gel chromatography (20: 1 hexanes: EtOAc) to give the title compound (762 mg, 71percent). 1H NMR (300 MHz, DMSO-d6) δ 1.26 (t, J = 7.0 Hz, 3H), 4.31 (q, J = 7.0 Hz, 2H).
Reference: [1] Patent: WO2010/56588, 2010, A1, . Location in patent: Page/Page column 13
  • 2
  • [ 72850-53-4 ]
  • [ 141860-78-8 ]
  • [ 2757-23-5 ]
  • [ 72850-52-3 ]
Reference: [1] Patent: US4251261, 1981, A,
[2] Patent: US4437875, 1984, A,
[3] Patent: US4437876, 1984, A,
[4] Patent: US4199506, 1980, A,
  • 3
  • [ 72850-53-4 ]
  • [ 72850-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1621 - 1630
[2] Journal of Fluorine Chemistry, 2006, vol. 127, # 6, p. 796 - 799
  • 4
  • [ 344-72-9 ]
  • [ 72850-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 6, p. 3395 - 3402
  • 5
  • [ 372-29-2 ]
  • [ 72850-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1621 - 1630
[2] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1621 - 1630
  • 6
  • [ 372-31-6 ]
  • [ 72850-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 6, p. 3395 - 3402
  • 7
  • [ 363-58-6 ]
  • [ 72850-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 6, p. 3395 - 3402
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