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[ CAS No. 1721-26-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1721-26-2
Chemical Structure| 1721-26-2
Structure of 1721-26-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1721-26-2 ]

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Product Details of [ 1721-26-2 ]

CAS No. :1721-26-2 MDL No. :MFCD00006336
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TZORNSWZUZDUCU-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :74401
Synonyms :

Calculated chemistry of [ 1721-26-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.29
TPSA : 39.19 ?2

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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.8 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.08 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.215 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1721-26-2 ]

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

Application In Synthesis of [ 1721-26-2 ]

* 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 [ 1721-26-2 ]

[ 1721-26-2 ] Synthesis Path-Downstream   1~11

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YieldReaction ConditionsOperation in experiment
With sodium hydroxide; diisobutylaluminium hydride; In tetrahydrofuran; hydrogenchloride; toluene; Step 1: To a stirred solution of <strong>[1721-26-2]ethyl 2-methylnicotinate</strong> (1.50 g, 9.09 mmol) in freshly distilled THF (100 mL) at 0° C. was added diisobutylaluminum hydride (11.2 mL of a 1.5M solution in toluene, 16.9 mmol). The solution was stirred for 6 h at 0° C. and then warmed to ambient temperature. After 1 h, the solution was cooled in an ice bath and 1N HCl (75 mL) was added to quench the reaction. The mixture was made alkaline with aqueous NaOH (pH=8.5), filtered, and the solvents were concentrated under reduced pressure. The resulting aqueous solution was partitioned between CHCl3 and saturated aqueous NaHCO3. The organic layer was separated, and the aqueous layer was washed with additional CHCl3 (5*40 mL). The organic layers were combined, dried (MgSO4), and evaporated under reduced pressure. 3-Hydroxymethyl-2-methylpyridine was obtained as a slightly amber oil and was used in the next step without purification (TLC: Rf =0.40 (5percent MeOH:CH2 Cl2)).
With sodium hydroxide; lithium aluminium tetrahydride; In tetrahydrofuran; water; ethyl acetate; Step 1. To a stirred solution of <strong>[1721-26-2]ethyl 2-methylnicotinate</strong> (1.50 g, 9.09 mmol) in THF (65 mL) at 0° C. was added LAH (9.1 mL of a 1.0 M solution in THF; 9.1 mmol). The mixture was stirred at ambient temperature for 18 h and then quenched by the sequential addition of ethyl acetate (0.1 mL), water (0.1 mL), 15percent aqueous NaOH (0.1 mL) and water (0.28 mL). The solids were removed by filtration through celite and the filtrate solvents were removed under reduced pressure. 3-Hydroxymethyl-2-methylpyridine was obtained as an oil (TLC: Rf = 0.40 (5:95 MeOH:CH2 Cl2)).
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YieldReaction ConditionsOperation in experiment
98% With hydrazine hydrate; In ethanol; for 72h;Reflux; Inert atmosphere; To a solution of <strong>[1721-26-2]ethyl 2-methylnicotinate</strong> (500 mg, 3.0 mmol) in EtOH (2.3 mL) was added hydrazine monohydrate (0.3 mL, 6.1 mmol). The reaction mixture was heated at reflux for 3 days and then concentrated to afford the desired product as a beige solid (450 mg, 98percent). MS (ESI): mass calcd. for C7H9N3O, 151.1; m/z found, 152.1 [M+H]+. 1H NMR (500 MHz, DMSO-d6) delta 9.57 (br s, 1H), 8.49 (dd, J=4.9, 1.8 Hz, 1H), 7.66 (dd, J=7.7, 1.7 Hz, 1H), 7.26 (ddd, J=7.7, 4.9, 0.5 Hz, 1H), 4.85-4.05 (bs, 2H), 2.50 (d, J=4.1 Hz, 3H).
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