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[ CAS No. 3364-80-5 ] {[proInfo.proName]}

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Chemical Structure| 3364-80-5
Chemical Structure| 3364-80-5
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Product Details of [ 3364-80-5 ]

CAS No. :3364-80-5 MDL No. :MFCD00626896
Formula : C4H3NOS Boiling Point : -
Linear Structure Formula :- InChI Key :WRFKSVINLIQRKF-UHFFFAOYSA-N
M.W : 113.14 Pubchem ID :2763214
Synonyms :

Calculated chemistry of [ 3364-80-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.5
TPSA : 58.2 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 0.75
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : -0.97
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 0.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.48
Solubility : 3.78 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 3.18 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 7.41 mg/ml ; 0.0655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3364-80-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3364-80-5 ]

* 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 [ 3364-80-5 ]
  • Downstream synthetic route of [ 3364-80-5 ]

[ 3364-80-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 936371-70-9 ]
  • [ 3364-80-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1850 - 1864
  • 2
  • [ 3364-76-9 ]
  • [ 3364-80-5 ]
Reference: [1] Patent: WO2004/60889, 2004, A1, . Location in patent: Page 20
  • 3
  • [ 3364-79-2 ]
  • [ 3364-80-5 ]
Reference: [1] Heterocycles, 2004, vol. 63, # 10, p. 2385 - 2392
  • 4
  • [ 116045-55-7 ]
  • [ 3364-80-5 ]
Reference: [1] Synthesis, 1987, # 11, p. 998 - 1001
  • 5
  • [ 99185-90-7 ]
  • [ 3364-80-5 ]
Reference: [1] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
[2] Helvetica Chimica Acta, 1951, vol. 34, p. 143,147
  • 6
  • [ 41040-93-1 ]
  • [ 3364-80-5 ]
Reference: [1] Journal of Organic Chemistry, 1973, vol. 38, p. 3316 - 3318
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1265 - 1268
  • 7
  • [ 41040-93-1 ]
  • [ 3364-80-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 1265 - 1268
  • 8
  • [ 3364-80-5 ]
  • [ 7036-04-6 ]
YieldReaction ConditionsOperation in experiment
74.3% at 0℃; for 1 h; To a solution of thiazole-4-carboxaldehyde (0.810 ml, 9.67 mmol, Combi-Blocks Inc.) in MeOH (48.3 ml) at 0 °C was added sodium borohydride (0.341 ml, 9.67 mmol, Sigma-Aldrich Chemical Company, Inc.) in portions. The reaction mixture was allowed to stir for 1 hour. Saturated aqueous ammonium chloride solution was carefully added and the reaction mixture was filtered. The filtrate was concentrated in vacuo. The solid was taken up in 10percent MeOH/DCM and filtered through a plug of silica gel to provide thiazol- 4-ylmethanol (0.826 g, 7.18 mmol, 74.3percent yield) as a yellow oil. MS m/z = 116.0 [M+H]+. Calculated for C4H5NOS: 115.009. H NMR (400 MHz, CHLOROFORM -J) δ ppm 2.58 (br. s., 1 H) 4.86 (s, 2 H) 7.27 - 7.30 (m, 1 H) 8.83 (d, J=l .76 Hz, 1 H)
Reference: [1] Patent: WO2014/138484, 2014, A1, . Location in patent: Page/Page column 167; 168
[2] Patent: WO2010/132999, 2010, A1, . Location in patent: Page/Page column 137
  • 9
  • [ 3364-80-5 ]
  • [ 1452-15-9 ]
Reference: [1] Synlett, 2009, # 20, p. 3378 - 3382
  • 10
  • [ 3364-80-5 ]
  • [ 95-54-5 ]
  • [ 148-79-8 ]
YieldReaction ConditionsOperation in experiment
85% With sodium metabisulfite In N,N-dimethyl-formamide at 120℃; General procedure: A solution of substituted o-phenyldiamine (1.0 equiv), thiazole-4-aldehyde or pyridine-2-aldehyde (1.0 equiv) with sodium pyrosulfite in DMF was stirred at 120° C overnight. On completion of the reaction monitored by TLC, the solvent was evaporated and the residue was purified by silica gel chromatography by DCM/MeOH system to afford the final product. If necessary, the crudeproduct could be recrystallized in DCM or dichloroethane to afford pure sample.
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3774 - 3780
[2] Journal of the American Chemical Society, [3] Journal of the American Chemical Society, 2010, vol. 132, p. 1230 - 1231
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 5, p. 1985 - 1988
[5] Molecules, 2017, vol. 22, # 2,
[6] Patent: US10125116, 2018, B2, . Location in patent: Page/Page column 6
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