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[ CAS No. 16499-61-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16499-61-9
Chemical Structure| 16499-61-9
Structure of 16499-61-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16499-61-9 ]

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Product Details of [ 16499-61-9 ]

CAS No. :16499-61-9 MDL No. :MFCD07776652
Formula : C8H4ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XIKGISGZFBCGDW-UHFFFAOYSA-N
M.W : 182.58 Pubchem ID :13059457
Synonyms :

Calculated chemistry of [ 16499-61-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.51
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.108 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.296 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0109 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 16499-61-9 ]

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 [ 16499-61-9 ]

* 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.

  • Downstream synthetic route of [ 16499-61-9 ]

[ 16499-61-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 16499-61-9 ]
  • [ 140-75-0 ]
  • [ 1262888-28-7 ]
YieldReaction ConditionsOperation in experiment
62% With triethylamine; In N,N-dimethyl-formamide; for 4.0h;Reflux; General procedure: Compound 4 (1.84 g, 0.01 mol) was mixed with (1.06 g, 0.01 mol) of trimethylamine and (0.01 mol)of the appropriate aromatic amine in 5 mL of dimethylformamide (DMF). The mixture was refluxedfor 4 h, cooled, and poured on crushed ice. The crystals were collected and crystallized from ethylalcohol. The melting points for all synthesized compounds were above 300 C.
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Technical Information

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