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[ CAS No. 1018656-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1018656-53-5
Chemical Structure| 1018656-53-5
Chemical Structure| 1018656-53-5
Structure of 1018656-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1018656-53-5 ]

CAS No. :1018656-53-5 MDL No. :MFCD10035254
Formula : C9H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FJJYSUQONMBDJJ-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :19353403
Synonyms :

Calculated chemistry of [ 1018656-53-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.31
TPSA : 34.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 12.7 mg/ml ; 0.0773 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 107.0 mg/ml ; 0.653 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.338 mg/ml ; 0.00206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1018656-53-5 ]

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 [ 1018656-53-5 ]

* 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 [ 1018656-53-5 ]

[ 1018656-53-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1222997-44-5 ]
  • [ 1018656-53-5 ]
  • [ 1350900-59-2 ]
  • 2
  • [ 1018656-53-5 ]
  • [ 27048-04-0 ]
  • 3-nitro-6-(2-(pyridin-2-yl)morpholino)pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% Intermediate 38: 3-Nitro-6-(2-(pyridin-2-yl)morpholino)pyridin-2-amine To a solution of <strong>[1018656-53-5]2-(pyridin-2-yl)morpholine</strong> (0.1 g, 0.609 mmol) in dimethylsulfoxide (5 mL) was added triethylamine (0.17 mL, 1.2 mmol). The resulting solution was stirred for 10 min at room temperature, and then 6-chloro-3-nitropyridin-2-amine (105 mg, 0.609 mmol) was added. The reaction mixture was heated at 1 10C for 4 h, and then was cooled to room temperature. Ice water was added and the mixture was extracted with ethyl acetate. The combined organic layer was dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude material was purified via flash chromatography (80% ethyl acetate in petroleum ether) to afford the title compound (0.1 g, 55%). MS (ES+) (M+H) 302.25.
  • 3
  • [ 1018656-53-5 ]
  • 6-chloro-3-(4-chloropyrimidin-2-yl)-7-fluoroimidazo[1,2-a]pyridine [ No CAS ]
  • 6-chloro-7-fluoro-3-[4-(2-pyridin-2-ylmorpholin-4-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
16% With triethylamine; In N,N-dimethyl-formamide; at 80℃; for 14h; 6-chloro-4-(4-chloro-pyrimidin-2-y;)-7-fluoro-imidazo[1,2-a]pyridine (50.0 mg, 0.18 mmol), <strong>[1018656-53-5]2-(pyridine-2-yl)morpholine</strong> (35.0 mg, 0.21 mmol), triethylamine (20 L, 0.18 mmol) in DMF (1.0 mL) were heated at 80 C. After 14 hrs the reaction was cooled to room temperature and the mixture was filtered and purified by reverse phase chromatography (C18; MeCN/water/0.01% NH4OH as eluent) to afford 6-chloro-7-fluoro-3-[4-(2-pyridin-2-yl- morpholin-4-yl)-pyrimidin-2-yl]-imidazo[1,2-a]pyridine (11.1 mg, 16%).
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