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[ CAS No. 693-95-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 693-95-8
Chemical Structure| 693-95-8
Chemical Structure| 693-95-8
Structure of 693-95-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 693-95-8 ]

CAS No. :693-95-8 MDL No. :MFCD00005340
Formula : C4H5NS Boiling Point : -
Linear Structure Formula :- InChI Key :QMHIMXFNBOYPND-UHFFFAOYSA-N
M.W : 99.15 Pubchem ID :12748
Synonyms :

Calculated chemistry of [ 693-95-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.08
TPSA : 41.13 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.06 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 3.76 mg/ml ; 0.0379 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 2.49 mg/ml ; 0.0251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 693-95-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 693-95-8 ]

* 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 [ 693-95-8 ]
  • Downstream synthetic route of [ 693-95-8 ]

[ 693-95-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 693-95-8 ]
  • [ 77-78-1 ]
  • [ 541-58-2 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 2649 - 2657
  • 2
  • [ 693-95-8 ]
  • [ 111600-83-0 ]
YieldReaction ConditionsOperation in experiment
37% at 0 - 20℃; Preparation 85 -Bromo-4-methylthiazoleAdd bromine (9.27 mL, 182 mmol) to a solution of 4-methylthiazole (15.0 g, 152 mmol) in acetic acid (30 mL) at 0 0C. Slowly warm the reaction mixture to room temperature and stir overnight. Dilute with dichloromethane and wash with 1 N NaOH and brine. Dry the organic layer over sodium sulfate, filter, and concentrate under vacuum. Purify the crude product by silica gel column chromatography, elueting with hexanes/ethyl acetate (5/1) to obtain the title compound (9.94 g, 37percent). 1H NMR (400 MHz, CDCl3): δ 8.69 (s, IH), 2.43 (s, 3H).
22% at 20℃; for 16 h; 4-methyl-5-bromothiazole 4-methylthiazole (200 uL, 2. 2mmol) and bromine (112 pL, 2. 2mmol) in acetic acid (2 mL) were protected from the light and stirred for 16 hours at room temperature. The mixture was washed with 10percent aqueous sodium carbonate and extracted with ethyl acetate. The organic layers were washed with brine, dried over Na2SO4 and evaporated to give 4-methyl-5- bromothiazole (0.085 g, 22percent). 8 (1H, 400MHz, CDCl3) 2.45 (3H, s), 8.69 (1H, s).
Reference: [1] Patent: WO2008/36579, 2008, A1, . Location in patent: Page/Page column 26
[2] Patent: WO2003/93252, 2003, A1, . Location in patent: Page/Page column 85
  • 3
  • [ 693-95-8 ]
  • [ 7238-61-1 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 726,728; engl. Ausg. S. 799, 801
  • 4
  • [ 693-95-8 ]
  • [ 7036-04-6 ]
Reference: [1] Patent: US6200975, 2001, B1,
  • 5
  • [ 693-95-8 ]
  • [ 3973-08-8 ]
YieldReaction ConditionsOperation in experiment
70.2% With potassium permanganate In water at 55℃; for 22 h; 4-methylthiazole (19.8 g, 0.2 mol),200 mL of water and potassium permanganate (173.8 g, 1.1 mol) were placed in a 500 mL three-neck reaction flask and heated to 55° C. for 22 h with stirring and heating.The reaction solution was then cooled and then filtered. The filter cake (manganese dioxide) was washed with hot water at 50°C, and the filtrate was adjusted to pH 3 with dilute hydrochloric acid.A solid precipitated and was filtered. The filter cake was washed with a small amount of water. The product was dried to give 18.1 g, yield 70.2percent, melting point 196-198°C.
Reference: [1] Angewandte Chemie, 1992, vol. 104, # 6, p. 748 - 749
[2] Patent: CN104557902, 2018, B, . Location in patent: Paragraph 0063; 0076; 0081; 0088; 0089; 0102
  • 6
  • [ 693-95-8 ]
  • [ 14542-15-5 ]
Reference: [1] Patent: US6297235, 2001, B1,
  • 7
  • [ 693-95-8 ]
  • [ 14542-16-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 5, p. 1367 - 1383
  • 8
  • [ 693-95-8 ]
  • [ 52829-53-5 ]
  • [ 103347-14-4 ]
Reference: [1] Patent: US6384080, 2002, B1,
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