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[ CAS No. 21684-59-3 ] {[proInfo.proName]}

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Chemical Structure| 21684-59-3
Chemical Structure| 21684-59-3
Structure of 21684-59-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21684-59-3 ]

CAS No. :21684-59-3 MDL No. :MFCD00234551
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FEWVINDUUUHRKM-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :281994
Synonyms :

Calculated chemistry of [ 21684-59-3 ]      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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.25 mg/ml ; 0.00759 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.15 mg/ml ; 0.00693 mol/l
Class : 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 : 1.6

Safety of [ 21684-59-3 ]

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 [ 21684-59-3 ]

* 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 [ 21684-59-3 ]

[ 21684-59-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 21684-59-3 ]
  • [ 34107-46-5 ]
YieldReaction ConditionsOperation in experiment
In diethyl ether; water; Reference Example 1 Preparation of 3-(6-methyl-3-pyridyl)acrylic acid: To a stirred suspension of 11.4 g of lithium aluminum hydride in 500 ml of dry diethyl ether, 32.7 g of ethyl 6-methylnicotinate in 250 ml of dry diethyl ether is added dropwise at room temperature, and the mixture is refluxed for 1.5 hours. The reaction mixture is cooled to 0 C., and the remaining lithium aluminum hydride is decomposed by the cautious addition of 60 ml of water. The ether layer is decanted, and the residual solid is extracted with three 150-ml portions of diethyl ether. The combined extracts are dried over potassium carbonate and concentrated to give 19.6 g of crude 5-hydroxymethyl-2-methylpyridine.
In diethyl ether; water; Reference Example 1 Preparation of 3-(6-methyl-3-pyridyl)acrylic acid: To a stirred suspension of 11.4 g of lithium aluminum hydride in 500 ml of dry diethyl ether, 32.7 g of ethyl 6-methylnicotinate in 250 ml of dry diethyl ether is added dropwise at room temperature, and the mixture is refluxed for 1.5 hours. The reaction mixture is cooled to 0C, and the remaining lithium aluminum hydride is decomposed by the cautious addition of 60 ml of water. The ether layer is decanted, and the residual solid is extracted with three 150-ml portions of diethyl ether. The combined extracts are dried over potassium carbonate and concentrated to give 19.6 g of crude 5-hydroxymethyl-2-methylpyridine.
  • 2
  • [ 21684-59-3 ]
  • [ 118420-23-8 ]
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