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[ CAS No. 122180-16-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 122180-16-9
Chemical Structure| 122180-16-9
Chemical Structure| 122180-16-9
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Product Details of [ 122180-16-9 ]

CAS No. :122180-16-9 MDL No. :MFCD06011113
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :TTYWNTQPYNNGLJ-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :651661
Synonyms :

Calculated chemistry of [ 122180-16-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.51
TPSA : 59.3 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.05
Solubility : 14.9 mg/ml ; 0.0888 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 33.9 mg/ml ; 0.203 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.26
Solubility : 9.08 mg/ml ; 0.0543 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 122180-16-9 ]

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 [ 122180-16-9 ]

* 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 [ 122180-16-9 ]

[ 122180-16-9 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With water; sodium hydroxide In ethanol at 20℃; for 2h; 16 Step D: Preparation of E (Hydrolysis) General procedure: To a solution of compound D (9.23 mmol, I eqiv) in ethanol and water, sodium hydroxide (18.46 mmol,2 eqiv) was added and the resulting mixture was stirred at ambient temperature for 2h. The reactionmixture was concentrated under reduced pressure, diluted with water and acidified with conc hydrogenchloride upto pH 4. The precipitated solid product was filtered, washed with water followed by n-hexaneand dried to obtain corresponding pyridone acid E in good to excellent yields.
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