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[ CAS No. 28566-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28566-12-3
Chemical Structure| 28566-12-3
Structure of 28566-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28566-12-3 ]

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Product Details of [ 28566-12-3 ]

CAS No. :28566-12-3 MDL No. :MFCD11982990
Formula : C5H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :LSROXAYPMFICCA-UHFFFAOYSA-N
M.W : 97.12 Pubchem ID :12291440
Synonyms :

Calculated chemistry of [ 28566-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.47
TPSA : 43.09 ?2

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : -0.42
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.18
Solubility : 64.5 mg/ml ; 0.664 mol/l
Class : Very soluble
Log S (Ali) : -0.02
Solubility : 92.7 mg/ml ; 0.954 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 33.3 mg/ml ; 0.343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 28566-12-3 ]

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

Application In Synthesis of [ 28566-12-3 ]

* 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.

  • Downstream synthetic route of [ 28566-12-3 ]

[ 28566-12-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6296-99-7 ]
  • [ 28566-12-3 ]
  • [ 58780-97-5 ]
  • 2
  • [ 4701-17-1 ]
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • 8-(5-bromo-2-thienyl)-2,3,4,5,6,8-hexahydro-7H-cyclopenta[b]thieno[2,3-e]pyridin-7-one, 1,1-dioxide [ No CAS ]
  • 3
  • [ 18791-75-8 ]
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • 8-(4-bromo-2-thienyl)-2,3,4,5,6,8-hexahydro-7H-cyclopenta[b]thieno[2,3-e]pyridin-7-one, 1,1-dioxide [ No CAS ]
  • 4
  • [ 4521-33-9 ]
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • 2,3,4,5,6,8-hexahydro-8-(5-nitro-2-thienyl)-7H-cyclopenta[b]thieno[2,3-e]pyridin-7-one, 1,1-dioxide [ No CAS ]
  • 5
  • [ 17115-51-4 ]
  • [ 75428-45-4 ]
  • [ 28566-12-3 ]
  • 2,3,4,5,6,8-hexahydro-8-(5-nitro-3-thienyl)-7H-cyclopenta[b]thieno[2,3-e]pyridin-7-one, 1,1-dioxide [ No CAS ]
  • 6
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • [ 85148-95-4 ]
  • 6-(3a-Hydroxy-1,1,7-trioxo-1,2,3,3a,4,5,6,7,8,8a-decahydro-1λ6-cyclopenta[b]thieno[2,3-e]pyridin-8-yl)-pyridine-2-carbonitrile [ No CAS ]
  • 7
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • [ 131747-70-1 ]
  • 4-(3a-Hydroxy-1,1,7-trioxo-1,2,3,3a,4,5,6,7,8,8a-decahydro-1λ6-cyclopenta[b]thieno[2,3-e]pyridin-8-yl)-pyridine-2-carbonitrile [ No CAS ]
  • 8
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • [ 116308-38-4 ]
  • 2-(3a-Hydroxy-1,1,7-trioxo-1,2,3,3a,4,5,6,7,8,8a-decahydro-1λ6-cyclopenta[b]thieno[2,3-e]pyridin-8-yl)-isonicotinonitrile [ No CAS ]
  • 9
  • [ 17115-51-4 ]
  • [ 28566-12-3 ]
  • [ 87883-20-3 ]
  • 3a-hydroxy-8-(5-nitro-pyridin-3-yl)-1,1-dioxo-2,3,3a,4,5,6,8,8a-octahydro-1<i>H</i>-1λ6-thia-4-aza-<i>s</i>-indacen-7-one [ No CAS ]
  • 10
  • [ 28566-12-3 ]
  • [ 77771-02-9 ]
  • [ 50607-30-2 ]
  • 9-(3-bromo-4-fluoro-phenyl)-3,4,5,6,7,9-hexahydro-2<i>H</i>-cyclopenta[<i>b</i>][1,6]naphthyridine-1,8-dione [ No CAS ]
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