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[ CAS No. 23687-26-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23687-26-5
Chemical Structure| 23687-26-5
Structure of 23687-26-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23687-26-5 ]

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Product Details of [ 23687-26-5 ]

CAS No. :23687-26-5 MDL No. :MFCD04114862
Formula : C9H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NGFCTYXFMDWFRQ-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :588991
Synonyms :

Calculated chemistry of [ 23687-26-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 38.91 ?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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.58 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.45 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0693 mg/ml ; 0.000481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 23687-26-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23687-26-5 ]

* 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 [ 23687-26-5 ]

[ 23687-26-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 70538-57-7 ]
  • [ 23687-26-5 ]
YieldReaction ConditionsOperation in experiment
80% With hydrazine hydrate; at 80℃; under 4137.29 Torr; for 0.75h;Microwave irradiation; A mixture of 1u (100 mg, 0.81 mmol), hydrazine hydrate (121.5mg, 2.43 mmol), and SS-Rh (370 mg, 2 molpercent Rh) were taken in an oven dried reaction tube equipped with screw cap. 0.5 ml of PEG-400 was added into the reaction mixture. The reaction was then irradiated in a microwave apparatus at 80°C , 80 W for 10 min with a pressure of 80 Psi. After cooling to ambient temperature in the microwave cavity the reaction mixture was extracted with ethyl acetate (3x2 ml) and water (1ml). The combined organic layer wasdried over anhydrous Na2SO4 and the solvent was removed under reduced pressure and after purificationwith silica gel column chromatography (hexane: EtOAc= 90:10) 2u asyellowish liquid (63 mg, 80percent).1H and 13C NMR spectra hasbeen compared with our previously reported study
  • 2
  • [ 23687-26-5 ]
  • 5-methyl-isoquinolin-6-ylamine [ No CAS ]
  • 3
  • [ 23687-26-5 ]
  • 5-vinyl-isoquinolin-6-ylamine [ No CAS ]
  • 4
  • [ 23687-26-5 ]
  • 5-propyl-isoquinolin-6-ylamine [ No CAS ]
  • 6
  • [ 23687-26-5 ]
  • <i>N</i>-(5-chloro-isoquinolin-6-yl)-acetamide [ No CAS ]
  • 7
  • [ 23687-26-5 ]
  • <i>N</i>-(5-bromo-isoquinolin-6-yl)-acetamide [ No CAS ]
  • 8
  • [ 23687-26-5 ]
  • isoquinolin-6-yl-(5-phenyl-oxazol-2-yl)-amine [ No CAS ]
  • 9
  • [ 23687-26-5 ]
  • 1-(5-bromo-isoquinolin-6-yl)-3-phenyl-urea [ No CAS ]
  • 10
  • [ 91-21-4 ]
  • [ 23687-26-5 ]
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Technical Information

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