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[ CAS No. 1445846-30-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1445846-30-9
Chemical Structure| 1445846-30-9
Structure of 1445846-30-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1445846-30-9 ]

CAS No. :1445846-30-9 MDL No. :N/A
Formula : C23H23N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KSGKMLVYIUJQMZ-UHFFFAOYSA-N
M.W : 421.45 Pubchem ID :71598639
Synonyms :

Calculated chemistry of [ 1445846-30-9 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.35
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 112.6
TPSA : 84.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.63
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.154 mg/ml ; 0.000365 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.534 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.5
Solubility : 0.000133 mg/ml ; 0.000000316 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.11

Safety of [ 1445846-30-9 ]

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 [ 1445846-30-9 ]

* 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 [ 1445846-30-9 ]

[ 1445846-30-9 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With potassium carbonate; potassium iodide In butanone at 80℃; for 16h; 9 Illustrative Synthesis of General Method F Compound 8: 2-([1,4]dioxan-2-ylmethoxy)-9-(oxazol-2-ylmethoxy)-6,7-dihydro-pyrimido[6,1-a]isoquinolin-4-one General procedure: Illustrative Synthesis of General Method F Compound 8: 2-([1,4]dioxan-2-ylmethoxy)-9-(oxazol-2-ylmethoxy)-6,7-dihydro-pyrimido[6,1-a]isoquinolin-4-one A solution of intermediate 6, 7, or 8 (1 eq.), the appropriate alkylating agent (1.5 eq.), K2CO3 (2 eq.), KI (1 eq.) in MEK is heated at 80° C. When the reaction is complete, the volatiles are evaporated to dryness and the residue is purified by flash chromatography on silica gel to give the desired productA solution of intermediate 8 (40 mg, 0.12 mmol, 1 eq.), 2-chloromethyloxazole (21 mg, 0.18 mmol, 1.5 eq.), K2CO3 (33 mg, 0.24 mmol, 2 eq.), KI (20 mg, 0.12 mmol, 1 eq.) in MEK (2 mL) was heated at 80° C. for 16 h. The reaction was evaporated to dryness and the residue was purified by flash chromatography on silica gel, eluting with 4% MeOH/DCM to give compound 8. [0702] (1H, CDCl3) δ ppm 7.72 (1H, d), 7.68-7.60 (1H, m), 7.18 (1H, d), 7.02 (1H, dd), 6.93 (1H, d), 6.28 (1H, s), 5.23 (2H, s), 4.49-4.33 (2H, m), 4.19 (2H, t), 4.02-3.94 (1H, m), 3.89-3.61 (5H, m), 3.48 (1H, dd), 2.98 (2H, t) [0703] MW (calcd): 411.4; MW (obsd): 412.4 (M+1)
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