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[ CAS No. 1017-42-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1017-42-1
Chemical Structure| 1017-42-1
Structure of 1017-42-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1017-42-1 ]

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Product Details of [ 1017-42-1 ]

CAS No. :1017-42-1 MDL No. :MFCD09048642
Formula : C12H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QBPISWMTLKTKMK-UHFFFAOYSA-N
M.W : 200.24 Pubchem ID :16776194
Synonyms :

Calculated chemistry of [ 1017-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.86
TPSA : 48.02 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 1.01 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 3.14 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0424 mg/ml ; 0.000212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1017-42-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1017-42-1 ]

* 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 [ 1017-42-1 ]

[ 1017-42-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 20986-40-7 ]
  • [ 1017-42-1 ]
  • ethyl 5-((4-((2-oxopyridin-1(2H)-yl)methyl)phenyl)amino)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); XPhos; In toluene; at 120℃;Inert atmosphere; To a solution of l-(4-aminobenzyl)pyridin-2(lH)-one (500 mg, 2.5 mmol, 1.0 eq) in toluene (15 mL) were added ethyl 5-bromonicotinate (633 mg, 2.7 mmol, 1.1 eq), K3PO4 (1.06 g, 5 mmol, 2.0 eq), Pd2(DBA)3 (36 mg, 0.0375 mmol, 0.015 eq) and X-phos (58 mg, 0.1 mmol, 0.04 eq) at rt. The mixture was heated at 120 C overnight under N2. After cooled to 25 C, the mixture was mixed with water (10 mL) and extracted with EA (10 mL X 3). The combined organic layers were washed with brine (10 mL), dried over anhydrous Na2S04 and concentrated. The resulting residue was purified via silica gel column (DCM/MeOH = 200/1, v/v) to afford ethyl 5-((4-((2-oxopyridin-l(2H)-yl)methyl)phenyl)amino)nicotinate as a yellow solid (350 mg, 40%).
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