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[ CAS No. 5518-52-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5518-52-5
Chemical Structure| 5518-52-5
Structure of 5518-52-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5518-52-5 ]

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Product Details of [ 5518-52-5 ]

CAS No. :5518-52-5 MDL No. :MFCD00151857
Formula : C12H9O3P Boiling Point : -
Linear Structure Formula :- InChI Key :DLQYXUGCCKQSRJ-UHFFFAOYSA-N
M.W : 232.17 Pubchem ID :521585
Synonyms :

Calculated chemistry of [ 5518-52-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.95
TPSA : 53.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0671 mg/ml ; 0.000289 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0625 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.0015 mg/ml ; 0.00000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.69

Safety of [ 5518-52-5 ]

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 [ 5518-52-5 ]

* 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 [ 5518-52-5 ]

[ 5518-52-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 110-89-4 ]
  • [ 619331-35-0 ]
  • [ 5518-52-5 ]
  • [ 2028-63-9 ]
  • [ 761446-35-9 ]
YieldReaction ConditionsOperation in experiment
95% With CuI;PdCl2(PhCN)2; Preparation of 4-Methoxy-7-(3-hydroxy-1-butyn-1-yl)-6-azaindole: To a mixture of 4-methoxy-7-bromo-6-azaindole (0.200 g, 0.88 mmol), PdCl2(PhCN)2 (0.017 g, 0.044 mmol), tri-2-furylphosphine (0.0410 g, 0.176 mmol) and CuI (0.017 g, 0.088 mmol) was added piperidine (10 mL), followed by 3-butyn-2-ol (0.09 mL, 1.15 mmol). The mixture was heated at 80 C. for 6 h and then the solvent was removed in vacuo. The residue was partitioned with EtOAc-H2O and then the aqueous phase was separated and re-extracted with EtOAc (*2). The combined organic layers were washed (H2O, brine), dried (Na2SO4) and concentrated to afford the title compound (0.200 g, 95%) as a brown solid which was of sufficient purity for use in the following step: 1H-NMR (MeOD): δ 7.60 (s, 1H), 7.35 (d, J=3.2 Hz, 1H) 6.55 (d, J=3.2 Hz, 1H), 4.72 (q, J=6.6 Hz, 1H), 3.94 (s, 3H), 1.48 (d, J=6.6 Hz, 3H).
  • 2
  • [ 52522-40-4 ]
  • [ 128-08-5 ]
  • [ 5518-52-5 ]
  • trans-bromobis(tri(2-furyl)phosphine)(N-succinimide)palladium(II) [ No CAS ]
  • cis-bromobis(tri(2-furyl)phosphine)(N-succinimide)palladium(II) [ No CAS ]
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