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[ CAS No. 56057-25-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56057-25-1
Chemical Structure| 56057-25-1
Chemical Structure| 56057-25-1
Structure of 56057-25-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56057-25-1 ]

CAS No. :56057-25-1 MDL No. :MFCD12924242
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RPQWKYDZGOEUFR-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :12215972
Synonyms :

Calculated chemistry of [ 56057-25-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.5
TPSA : 41.99 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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.23
Solubility : 8.82 mg/ml ; 0.0595 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 43.1 mg/ml ; 0.291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.194 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 56057-25-1 ]

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 [ 56057-25-1 ]

* 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 [ 56057-25-1 ]

[ 56057-25-1 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 56057-25-1 ]
  • methyl rac-4-((2S,3S,4S,5R)-4-(3-chloro-2-fluorophenyl)-7'-methyl-2-neopentyl-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[3,2-b]pyridine]-5-ylcarboxamido)-3-methoxybenzoate [ No CAS ]
  • 3
  • [ 56057-25-1 ]
  • rac-4-((2S,3S,4S,5R)-4-(3-chloro-2-fluorophenyl)-7'-methyl-2-neopentyl-2'-oxo-1',2'-dihydrospiro[pyrrolidine-3,3'-pyrrolo[3,2-b]pyridine]-5-ylcarboxamido)-3-methoxybenzoic acid [ No CAS ]
  • 4
  • [ 85070-48-0 ]
  • [ 56057-25-1 ]
  • [ 1360822-00-9 ]
YieldReaction ConditionsOperation in experiment
58% With piperidine; In methanol; at 50.0℃; Example 48 Preparation of intermediate E/Z-3-(3-chloro-2-fluoro-benzylidene)-7-methyl-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one To a suspension of <strong>[56057-25-1]7-methyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one</strong> (Sinova, 818.0 mg, 5.52 mmol) in MeOH (30 mL) was added 3-chloro-2-fluorobenzaldehyde (Oakwood, 2.60 g, 16.4 mmol) in MeOH (2 mL) to give a clear solution. Piperidine (Aldrich, 1.89 g, 22.2 mmol) was added slowly and a light yellow precipitation started to form shortly. After stirring a few minutes, the reaction mixture was heated at 50 C. for 12 h. The reaction mixture was cooled and the precipitate was filtered, washed with cold MeOH and dried in vacuum to give E/Z-3-(3-chloro-2-fluoro-benzylidene)-7-methyl-1,3-dihydro-pyrrolo[3,2-b]pyridin-2-one as a light brown solid (939 mg, 58%). MS (ES+) m/z [(M+H)+]: 288
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