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[ CAS No. 479028-72-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 479028-72-3
Chemical Structure| 479028-72-3
Chemical Structure| 479028-72-3
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Quality Control of [ 479028-72-3 ]

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Product Details of [ 479028-72-3 ]

CAS No. :479028-72-3 MDL No. :MFCD09834780
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAXRYEXXAPLEGT-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :18983819
Synonyms :

Calculated chemistry of [ 479028-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.15
TPSA : 54.6 Ų

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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.716 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.678 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 5.77 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 479028-72-3 ]

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 [ 479028-72-3 ]

* 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 [ 479028-72-3 ]

[ 479028-72-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 479028-72-3 ]
  • [ 17768-41-1 ]
  • [ 1031827-81-2 ]
YieldReaction ConditionsOperation in experiment
With 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine In ISOPROPYLAMIDE; toluene; acetonitrile at 20℃; for 16h;
  • 2
  • [ 479028-72-3 ]
  • [ 74268-14-7 ]
YieldReaction ConditionsOperation in experiment
99% With palladium 10% on activated carbon; hydrogen; sodium hydroxide In ethanol; water at 50℃; Flow reactor;
  • 3
  • [ 479028-72-3 ]
  • 1-(3-((5-aminopyridin-3-yl)amino)-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl)pyrrolidin-2-one hydrochloride [ No CAS ]
  • N-(5-((5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl)amino)pyridin-3-yl)imidazo[1,2-a]pyridine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
7% With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 30℃; for 48h; 146 Example 146 : N-(5-((5-methyl-8-(2-oxopyrrolidin- l-yl)-5H-chromeno [4,3-c] pyridin-3- yl)amino)pyridin-3-yl)imidazo[l,2-a]pyridine-5-carboxamide A mixture of l-(3-((5-aminopyridin-3-yl)amino)-5-methyl-5H-chromeno[4,3- c]pyridin-8-yl)pyrrolidin-2-one (60 mg, 0.16 mmol, HC1 salt), imidazo[l,2-a]pyridine-5- carboxylic acid (38 mg, 0.23 mmol) and EDCI.HC1 (45 mg, 0.23 mmol) in pyridine (2 mL) was heated at 30 °C for 48 h. A brown suspension was formed. LCMS (Rt = 0.652 min; MS Calcd: 531.2; MS Found: 532.1 [M+H]+). The mixture was concentrated and the residue was poured into water (20 mL) and stirred for 2 minutes. The aqueous layer was extracted with ethyl acetate (20 mL x3).The combined organic layer was washed with water (20 mL x2) and brine (20 mL), dried over anhydrous Na2S04, filtered and concentrated. The residue was purified by prep-TLC (DCM/MeOH, 10/1) then further purified by prep-HPLC (0.05% NH3.H2O as an additive) and lyophilized to giveN-(5-((5-methyl-8-(2-oxopyrrolidin-l-yl)-5H- chromeno[4,3-c]pyridin-3-yl)amino)pyridin-3-yl)imidazo[l,2-a]pyridine-5-carboxamide (5.8 mg, yield: 7%) as a yellow solid. NMR (400 MHz DMSO-rie) d 1.56 (3H, d, J= 6.5 Hz), 2.02-2.10 (2H, m), 2.52-2.54 (2H, m, overlapped with the peak of DMSO), 3.85 (2H, t, J= 7.8 Hz), 5.29 (1H, q , J= 6.5 Hz), 6.79 (1H, s), 7.33 (1H, dd, J= 8.5, 2.3 Hz), 7.40-7.47 (2H, m), 7.69 (1H, d , J= 7.3 Hz), 7.74 (1H, s), 7.86-7.91 (2H, m), 8.48-8.52 (2H, m), 8.67-8.75 (3H, m), 9.57 (1H, brs), 10.94 (1H, brs).
  • 4
  • [ 479028-72-3 ]
  • [ 167884-17-5 ]
YieldReaction ConditionsOperation in experiment
48.7% With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 2h; Cooling with ice; Inert atmosphere; Imidazo[1,2]pyridin-5-ylmethanol Dissolve imidazo[1,2]pyridine-5-carboxylic acid (100mg, 0.62mmol) in tetrahydrofuran (5ml), add lithium aluminum hydride (35mg, 0.93mmol) under ice bath, protect with argon, and react at room temperature 2 After hours, add 15ml of water and 15ml of 15% sodium hydroxide solution to the reaction solution for quenching, extract with dichloromethane (20ml*3 times) and combine the organic phases, then wash with saturated brine (15ml*1 times) . The organic phase was dried and concentrated, and 45 mg of the title compound was obtained by column separation. The yield was 48.7%.
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