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[ CAS No. 7036-04-6 ] {[proInfo.proName]}

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Chemical Structure| 7036-04-6
Chemical Structure| 7036-04-6
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Product Details of [ 7036-04-6 ]

CAS No. :7036-04-6 MDL No. :MFCD04115728
Formula : C4H5NOS Boiling Point : -
Linear Structure Formula :- InChI Key :WQVOUANKVCYEIQ-UHFFFAOYSA-N
M.W : 115.15 Pubchem ID :2763215
Synonyms :

Calculated chemistry of [ 7036-04-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.24
TPSA : 61.36 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.08
Solubility : 9.59 mg/ml ; 0.0833 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 13.1 mg/ml ; 0.114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 9.85 mg/ml ; 0.0855 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 7036-04-6 ]

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 [ 7036-04-6 ]

* 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 [ 7036-04-6 ]
  • Downstream synthetic route of [ 7036-04-6 ]

[ 7036-04-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 14527-43-6 ]
  • [ 7036-04-6 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1 h;
Stage #2: With ethyl acetate In tetrahydrofuran
Stage #3: With sodium hydroxide; water In tetrahydrofuran
The thiazole-4-methanol used as a starting material was prepared as follows:- Lithium aluminium hydride (1M solution THF, 1.5 mL) was added slowly to a stirred solution of ethyl thiazole-4-carboxylate (224 mg) in THF (4 mL) cooled to 0°C. The reaction mixture was stirred and allowed to wann to room temperature over 1 hour. Ethyl acetate (20 mL) was added to the reaction mixture followed by water (1 mL), 2M NaOH solution (2 mL) then water (3 mL). A precipitate formed which was filtered off through Celite (iT). The filtrate was concentrated to give the title compound (150 mg, 92percent); NMR Spectrum : (DMSOd6) 4.12 (s, 2H), 7.47 (s, 1H), 9. 03 (s, 1H).
Reference: [1] Patent: WO2005/61465, 2005, A1, . Location in patent: Page/Page column 62
[2] European Journal of Medicinal Chemistry, 2018, vol. 154, p. 367 - 391
  • 2
  • [ 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
  • 3
  • [ 3973-08-8 ]
  • [ 7036-04-6 ]
Reference: [1] Patent: WO2006/46031, 2006, A1, . Location in patent: Page/Page column 85-86
[2] Patent: WO2007/122410, 2007, A1, . Location in patent: Page/Page column 97
  • 4
  • [ 693-95-8 ]
  • [ 7036-04-6 ]
Reference: [1] Patent: US6200975, 2001, B1,
  • 5
  • [ 90724-59-7 ]
  • [ 7036-04-6 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 726,728; engl. Ausg. S. 799, 801
[2] Patent: FR816432, 1937, ,
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