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[ CAS No. 2739-98-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2739-98-2
Chemical Structure| 2739-98-2
Structure of 2739-98-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2739-98-2 ]

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Product Details of [ 2739-98-2 ]

CAS No. :2739-98-2 MDL No. :MFCD00006359
Formula : C9H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IUDKTVXSXWAKJO-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :75960
Synonyms :

Calculated chemistry of [ 2739-98-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.91
TPSA : 39.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.5 mg/ml ; 0.0394 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 13.4 mg/ml ; 0.0812 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.207 mg/ml ; 0.00125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 2739-98-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2739-98-2 ]

* 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 [ 2739-98-2 ]

[ 2739-98-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 26163-07-5 ]
  • [ 2739-98-2 ]
  • ethyl 2-(6-(dimethylamino)pyridin-3-yl)-2-(pyridin-2-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With palladium diacetate; caesium carbonate; XPhos; In 1,4-dioxane; at 100℃; for 12h;Inert atmosphere; Schlenk technique; General procedure: An oven-dried Schlenk tube was charged with Pd(OAc)2 (0.015 mmol, 3.4 mg), X-Phos (0.015 mmol, 7.2 mg), Cs2CO3 (0.9 mmol, 293 mg), substrate 1 (0.3 mmol) and 2 (0.4 mmol). The reaction vessel was evacuated and backfilled again with nitrogen gas, and 1,4-dioxane (1 mL) was added via syringe under nitrogen. The reaction mixture was stirred at 100 C for 12 hours. The reaction mixture was then cooled to room temperature and diluted with EtOAc. The crude was nextfiltered through a plug of celite, which was washed with ethyl acetate. The solution was concentrated and further purifiedby flash column chromatography to afford the corresponding product.
  • 2
  • [ 2739-98-2 ]
  • [ 42059-80-3 ]
  • 1-(ethoxycarbonyl)-3-(2-hydroxy-5-nitrobenzoyl)quinolizin-5-ium perchlorate [ No CAS ]
  • 3
  • [ 2739-98-2 ]
  • [ 42059-80-3 ]
  • C19H14N2O6 [ No CAS ]
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