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[ CAS No. 1003-04-9 ] {[proInfo.proName]}

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Chemical Structure| 1003-04-9
Chemical Structure| 1003-04-9
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Product Details of [ 1003-04-9 ]

CAS No. :1003-04-9 MDL No. :MFCD00005412
Formula : C4H6OS Boiling Point : -
Linear Structure Formula :- InChI Key :DSXFPRKPFJRPIB-UHFFFAOYSA-N
M.W : 102.15 Pubchem ID :61252
Synonyms :
Chemical Name :Dihydrothiophen-3(2H)-one

Calculated chemistry of [ 1003-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.02
TPSA : 42.37 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 18.4 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 13.2 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 12.5 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 1003-04-9 ]

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 [ 1003-04-9 ]

* 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 [ 1003-04-9 ]
  • Downstream synthetic route of [ 1003-04-9 ]

[ 1003-04-9 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 68-11-1 ]
  • [ 79-10-7 ]
  • [ 1003-04-9 ]
Reference: [1] Patent: CN108148041, 2018, A, . Location in patent: Paragraph 0057; 0058; 0059; 0065; 0066; 0067; 0068; 0071
  • 2
  • [ 4938-00-5 ]
  • [ 1003-04-9 ]
Reference: [1] Patent: CN108084148, 2018, A, . Location in patent: Paragraph 0054; 0062; 0067; 0072; 0077; 0082; 0087; 0092
  • 3
  • [ 2689-69-2 ]
  • [ 1003-04-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 5, p. 1501 - 1517
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 2229,2233
[3] Journal of the American Chemical Society, 1944, vol. 66, p. 847
[4] Helvetica Chimica Acta, 1944, vol. 27, p. 124,126
  • 4
  • [ 2689-68-1 ]
  • [ 1003-04-9 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2229,2233
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 847
[3] Helvetica Chimica Acta, 1944, vol. 27, p. 124,126
  • 5
  • [ 3334-05-2 ]
  • [ 1003-04-9 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 1574 - 1579
  • 6
  • [ 127-08-2 ]
  • [ 1003-04-9 ]
  • [ 954-67-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1980, vol. 110, # 4, p. 211 - 214
  • 7
  • [ 408326-28-3 ]
  • [ 1003-04-9 ]
Reference: [1] Helvetica Chimica Acta, 1944, vol. 27, p. 124,126
  • 8
  • [ 2365-48-2 ]
  • [ 292638-85-8 ]
  • [ 1003-04-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, # 4, p. 1231 - 1232
  • 9
  • [ 57-48-7 ]
  • [ 70-18-8 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 872-55-9 ]
  • [ 109-08-0 ]
  • [ 620-02-0 ]
  • [ 5402-55-1 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 10
  • [ 50-99-7 ]
  • [ 70-18-8 ]
  • [ 288-47-1 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 98-01-1 ]
  • [ 638-02-8 ]
  • [ 620-02-0 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 11
  • [ 64-19-7 ]
  • [ 1003-04-9 ]
  • [ 954-67-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1980, vol. 110, # 4, p. 211 - 214
  • 12
  • [ 57-48-7 ]
  • [ 70-18-8 ]
  • [ 7774-74-5 ]
  • [ 1003-04-9 ]
  • [ 872-55-9 ]
  • [ 109-08-0 ]
  • [ 620-02-0 ]
  • [ 5402-55-1 ]
  • [ 1192-62-7 ]
  • [ 2527-76-6 ]
  • [ 1072-83-9 ]
  • [ 28588-74-1 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 5, p. 3116 - 3124
  • 13
  • [ 1003-04-9 ]
  • [ 17721-06-1 ]
YieldReaction ConditionsOperation in experiment
39% With hydroxylamine hydrochloride In methanol at 20℃; A mixture of dihydrothiophen-3(2B)-one (40 g, 392.1 mmol) and NH2OHHC1 (40g, 580 mmol) in MeOH (300 mL) was stirred at RT overnight, poured into water (200 mL) andbasified with solid NaHCO3 to pH 8. The mixture was extracted with EA (300 mL x 4), dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated in vacuo, and the resulting residue was purified by silica gel column chromatography (PE/EA = 4/1) to afford thiophen-3- amine (15.0 g, 39percent) as a black oil. 1H NMR (500 MHz, CDC13): ö 7.15 (dd, J= 5.0 Hz, 3.0 Hz,1H), 6.67 (dd, J= 5.0 Hz, 3.0 Hz, 1H), 6.19 (dd, J 5.0 Hz, 3.0 Hz, 1H), 3.63 (brs, 2H)
Reference: [1] Patent: WO2017/192930, 2017, A1, . Location in patent: Paragraph 00266
[2] Patent: US4847386, 1989, A,
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