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[ CAS No. 51307-43-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51307-43-8
Chemical Structure| 51307-43-8
Chemical Structure| 51307-43-8
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Product Details of [ 51307-43-8 ]

CAS No. :51307-43-8 MDL No. :MFCD08275702
Formula : C4H6N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :FNXARVNPSVMCEY-UHFFFAOYSA-N
M.W : 130.17 Pubchem ID :16766621
Synonyms :

Calculated chemistry of [ 51307-43-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.65
TPSA : 87.38 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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : 0.07
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 16.7 mg/ml ; 0.128 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 9.49 mg/ml ; 0.0729 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.73
Solubility : 24.4 mg/ml ; 0.187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 51307-43-8 ]

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 [ 51307-43-8 ]

* 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 [ 51307-43-8 ]
  • Downstream synthetic route of [ 51307-43-8 ]

[ 51307-43-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5398-36-7 ]
  • [ 51307-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 5221,5224
[2] Patent: WO2011/14795, 2011, A2, . Location in patent: Page/Page column 92
  • 2
  • [ 59608-97-8 ]
  • [ 51307-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2155,2158
[2] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 9, p. 1589 - 1595
[3] Patent: EP224919, 1991, B1,
  • 3
  • [ 38987-72-3 ]
  • [ 17356-08-0 ]
  • [ 51307-43-8 ]
YieldReaction ConditionsOperation in experiment
80% for 1.5 h; Heating / reflux 1-Bromo-3-hydroxypropan-2-one (60 g, 392 mmol) and thiourea (34 g, 451 mmol) were charged into a 1 L round bottom flask containing 400 mL of EtOH. The resulting mixture was heated to reflux for 90 minutes. The reaction mixture was then cooled and concentrated under reduced pressure, and a precipitate formed. The product was obtained as a solid (40 g, yield=80percent) after filtration and washing three times with hexane. The product was used directly in the next step without further purification. LCMS (API-ES) m/z (percent) 131.2 (100percent, M++H).
Reference: [1] Patent: US2007/173506, 2007, A1, . Location in patent: Page/Page column 34
  • 4
  • [ 1192-50-3 ]
  • [ 17356-08-0 ]
  • [ 51307-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2155,2158
  • 5
  • [ 89713-01-9 ]
  • [ 51307-43-8 ]
Reference: [1] Chemische Berichte, 1963, vol. 96, p. 357 - 362
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