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[ CAS No. 866323-14-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 866323-14-0
Chemical Structure| 866323-14-0
Structure of 866323-14-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 866323-14-0 ]

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Product Details of [ 866323-14-0 ]

CAS No. :866323-14-0 MDL No. :MFCD08064035
Formula : C15H14N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :NCNRHFGMJRPRSK-MDZDMXLPSA-N
M.W : 318.34 Pubchem ID :6918638
Synonyms :
PXD101;PX105684;brand name: Beleodaq.;NSC726630
Chemical Name :(E)-N-Hydroxy-3-(3-(N-phenylsulfamoyl)phenyl)acrylamide

Calculated chemistry of [ 866323-14-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 82.18
TPSA : 103.88 ?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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.432 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.112 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.39
Solubility : 0.0131 mg/ml ; 0.000041 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.94

Safety of [ 866323-14-0 ]

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 [ 866323-14-0 ]

* 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 [ 866323-14-0 ]

[ 866323-14-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 414864-00-9 ]
  • [ 866323-14-0 ]
  • C15H14N2O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With phosphoric acid; In water; acetonitrile; step (1) dissolved, filter:[0062] and take Belinostat Belinostat isomer mixture III (E / Z = 52/48) lg, dissolved 0 ? 1% phosphoric acid solution / acetonitrile (85/15) mixture of 250ml, and will Belinostat Belinostat mixture of isomers dissolved, dissolved organic 0. 45 mu m filter membrane to obtain a solution.[0063] separation and purification steps:[0064] The step (1) was injected into all reversed phase high performance preparative liquid chromatography, mobile phase consisted of 0.1% phosphoric acid solution (Alpha) - acetonitrile composition, flow rate of 80ml / min, UV detector line detection, detection wavelength of 221nm.[65] gradient elution was carried out as follows:[0067] Preparation of Belinostat targeted isomer eluted fractions were collected to give Belinostat isomer solution.[0068] Step (3) Product recycling:[0069] The step high performance preparative liquid chromatography of the resulting solution Belinostat isomerAcetonitrile by distillation (0. 08-0. 09MPa, 40-50 C) was removed with 500ml of methylene chloride extraction, distillation(0 · 08-0 · 09MPa, 35-45 C) methylene chloride was removed to obtain Belinostat isomers. The total yield of 35.2%,Belinostat isomer by HPLC purity was 99.5%
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