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[ CAS No. 1059735-34-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1059735-34-0
Chemical Structure| 1059735-34-0
Structure of 1059735-34-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1059735-34-0 ]

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Product Details of [ 1059735-34-0 ]

CAS No. :1059735-34-0 MDL No. :MFCD11846183
Formula : C14H13Cl2N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CTNDGYOJDNSZMQ-UHFFFAOYSA-N
M.W : 294.18 Pubchem ID :46839894
Synonyms :

Calculated chemistry of [ 1059735-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.78
TPSA : 29.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0176 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble
Log S (Ali) : -3.82
Solubility : 0.0441 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.96
Solubility : 0.00032 mg/ml ; 0.00000109 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 1059735-34-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1059735-34-0 ]

* 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 [ 1059735-34-0 ]

[ 1059735-34-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1059735-34-0 ]
  • [ 129799-08-2 ]
  • 1-tert-butyl 3-methyl 4-(7-benzyl-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1,3-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 100℃; for 12h;Inert atmosphere; A mixture of 7-benzyl-2,4-dichloro-6,8- dihydro-5H-pyrido[3,4-d] pyrimidine (3.00 g, 10.2 mmol, 1.00 eq), l-tert-butyl-3 -methyl piperazine-l,3-dicarboxylate (2.62 g, 10.7 mmol, 1.05 eq), DIEA (3.30 g, 25.5 mmol, 4.45 mL, 2.50 eq) in DMSO (50.0 mL) was degassed and purged with nitrogen 3 times. The mixture was stirred at 100 C for 12 hours under a nitrogen atmosphere. The reaction mixture was diluted with DCM (200 mL), washed with brine (3 50 mL), dried over Na2S04, filtered and concentrated under reduced pressure to dryness. The residue was purified by column chromatography (Si02, Petroleum ether/Ethyl acetate = 10: 1 to 3 : 1) to give 1-tert-butyl 3- methyl 4-(7-benzyl-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-l,3- dicarboxylate (2.10 g, 3.81 mmol, 37.4 % yield, 91.0 % purity) as a yellow oil. ESI MS m/z 502.1 [M+H]+.
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 100℃; for 12h;Inert atmosphere; A mixture of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d] pyrimidine (3.00 g, 10.2 mmol, 1.00 eq), 1-tert-butyl-3-methyl piperazine-1,3-dicarboxylate (2.62 g, 10.7 mmol, 1.05 eq), DIEA (3.30 g, 25.5 mmol, 4.45 mL, 2.50 eq) in DMSO (50.0 mL) was degassed and purged with nitrogen 3 times. The mixture was stirred at 100° C. for 12 hours under a nitrogen atmosphere. The reaction mixture was diluted with DCM (200 mL), washed with brine (3 50 mL), dried over Na 2SO 4, filtered and concentrated under reduced pressure to dryness. The residue was purified by column chromatography (SiO 2, Petroleum ether/Ethyl acetate=10:1 to 3:1) to give 1-tert-butyl 3-methyl 4-(7-benzyl-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pipera- zine-1,3-dicarboxylate (2.10 g, 3.81 mmol, 37.4% yield, 91.0% purity) as a yellow oil. ESI MS m/z 502.1 [M+H] +.
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