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

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Chemical Structure| 23687-26-5
Chemical Structure| 23687-26-5
Structure of 23687-26-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23687-26-5 ]

CAS No. :23687-26-5 MDL No. :MFCD04114862
Formula : C9H8N2 Boiling Point : -
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:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
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   1~13

  • 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 ]
  • 11
  • [ 23687-26-5 ]
  • [ 98-59-9 ]
  • [ 347146-31-0 ]
YieldReaction ConditionsOperation in experiment
85% In pyridine; water; Preparation Example 21 6-(4-Toluenesulfonylamino) isoquinoline In pyridine (30 ml) was dissolved <strong>[23687-26-5]6-aminoisoquinoline</strong> (3.348 g, Synthesis, 733 (1975), and 4-toluenesulfonyl chloride (5.13 g) was added thereto, followed by stirring at room temperature overnight. Water was added thereto, followed by extracting with ethyl acetate. The extract was washed with brine, dried over anhydrous magnesium sulfate and the solvent was evaporated. The residue was recrystallized from ethanol, to give the title compound (5.958 g, 85%) as pale yellow crystals. 1H-NMR (DMSO-d6) delta (ppm): 2.28 (3H, s), 7.32 (2H, d, J=8.2 Hz), 7.40 (1H, dd, J=1.6, 9.2 Hz), 7.55 (1H, brs), 7.67 (1H, d, J=5.6 Hz), 7.74 (2H, d, J=8.2 Hz), 7.97 (1H, d, J=9.2 Hz), 8.36 (1H, d, J=5.6 Hz), 9.10 (1H, s).
85% In pyridine; water; Production Example 21b 6-(4-Toluenesulfonylamino)isoquinoline 6-Aminoisoquinoline (3.348 g, Synthesis, 733 (1975)) was dissolved in pyridine (30 ml). To the mixture was added 4-toluenesulfonyl chloride (5.13 g), followed by stirring at room temperature overnight. Water was added thereto, and the mixture was extracted with ethyl acetate. The extract was washed with brine and dried over anhydrous magnesium sulfate. The solvent was evaporated and the residue was recrystallized from ethanol, to give the title compound (5.958 g, 85%) as pale yellow crystals. 1H-NMR (DMSO-d6) delta (ppm): 2.28(3H, s), 7.32(2H, d, J = 8.2 Hz), 7.40(1H, dd, J = 1.6, 9.2 Hz), 7.55(1H, brs), 7.67(1H, d, J = 5.6 Hz), 7.74(2H, d, J = 8.2 Hz), 7.97(1H, d, J = 9.2 Hz), 8.36(1H, d, J = 5.6 Hz), 9.10(1H, s).
85% In pyridine; water; PRODUCTION EXAMPLE 21b 6-(4-Toluenesulfonylamino)isoquinoline 6-Aminoisoquinoline (3.348 g, Synthesis, 733 (1975)) was dissolved in pyridine (30 ml). To the mixture was added 4-toluenesulfonyl chloride (5.13 g), followed by stirring at room temperature overnight. Water was added thereto, and the mixture was extracted with ethyl acetate. The extract was washed with brine and dried over anhydrous magnesium sulfate. The solvent was evaporated and the residue was recrystallized from ethanol, to give the title compound (5.958 g, 85%) as pale yellow crystals. 1H-NMR (DMSO-d6) delta (ppm): 2.28(3H, s), 7.32(2H, d, J=8.2 Hz), 7.40(1H, dd, J=1.6, 9.2 Hz), 7.55(1H, brs), 7.67(1H, d, J=5.6 Hz), 7.74(2H, d, J=8.2 Hz), 7.97(1H, d, J=9.2 Hz), 8.36(1H, d, J=5.6 Hz), 9.10(1H, s).
2.2 g With pyridine; at 20℃; for 12h; Isoquinolin-6-amine B24 (2.00 g, 13.87 mmol) was dissolved in pyridine (20 mL), and 4- methylbenzenesulfonyl chloride (3.17 g, 16.64 mmol) was added. The reaction mixture was stirred at 20C for 12 hours. LCMS showed the reaction was completed. To the reaction mixture was added water (30 mL) under good stirring, the mixture was stirred at 20C for 0.5 hour, pale yellow solid precipitated out. The mixture was filtered and the solid was collected and washed with water (5 mL) to give compound B25 (2.2g) as a yellow solid.

  • 12
  • [ 23687-26-5 ]
  • [ 164148-92-9 ]
  • 3-{1-ethoxy-1-phenylmethylidene}-5-nitro-2-indolinone [ No CAS ]
  • [ 72299-67-3 ]
YieldReaction ConditionsOperation in experiment
Prepared from 3-{1-ethoxy-1-phenylmethylidene}-5-nitro-2-indolinone and 1.1 equivalents of an oily mixture of 2-Boc-6-amino-1,2,3,4-tetrahydro-isoquinoline [prepared from <strong>[23687-26-5]6-amino-isoquinoline</strong>, melting point 218-220° C., by catalytic hydrogenation to obtain 6-amino-1,2,3,4-tetrahydro-isoquinoline (melting point: 69-71° C.) and subsequent reaction with 0.9 equivalents of di-tert.butyl pyrocarbonate (=(Boc)2 O)] in DMF by heating to 100° C. for 3.5 hours, pouring into water, filtering and washing the precipitate with water and EtOH.
  • 13
  • [ 288-32-4 ]
  • [ 67-56-1 ]
  • [ 23687-26-5 ]
  • [ 6327-95-3 ]
  • N-(2-hydroxyethyl)-N'-(isoquinolin-6-yl)-N-[4-[2-(methoxycarbonyl)ethyl]phenyl]-urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,1'-carbonyldiimidazole; In N-methyl-acetamide; dichloromethane; ethyl acetate; EXAMPLE II N-(2-Hydroxyethyl)-N'-(isoquinolin-6-yl)-N-[4-[2-(methoxycarbonyl)ethyl]phenyl]-urea To 7.2 g of imidazole and 10.1 g of N,N'-carbonyldiimidazole in 100 ml of dimethylformamide are added dropwise, at a temperature of 0° to 10° C., 9.0 g of <strong>[23687-26-5]6-aminoisoquinoline</strong> in 70 ml of dimethylformamide. After 2 hours stirring at ambient temperature, 15.3 g of N-(2-hydroxyethyl)-4-[2-(methoxycarbonyl)ethyl]aniline in 20 ml of dimethylformamide are added dropwise and the mixture is stirred for 21/2 days at ambient temperature. The mixture is diluted with 750 ml of ethyl acetate and extracted twice with water and saturated saline solution. The organic phase is separated off, dried and evaporated down. The residue is purified by chromatography over a silica gel column using ethyl acetate/methylene chloride/methanol=70:30:10. Yield: 4.8 g (19percent of theory), Rf value: 0.48 (silica gel; methylene chloride/methanol/ethyl acetate=20:1:1)
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