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[ CAS No. 51727-05-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51727-05-0
Chemical Structure| 51727-05-0
Structure of 51727-05-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51727-05-0 ]

CAS No. :51727-05-0 MDL No. :MFCD02642444
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RRZTUQQCXRBPRG-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :3152509
Synonyms :

Calculated chemistry of [ 51727-05-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.95
TPSA : 70.16 ?2

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 0.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.56 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 2.45 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.41 mg/ml ; 0.00845 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 51727-05-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51727-05-0 ]

* 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 [ 51727-05-0 ]

[ 51727-05-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 72716-80-4 ]
  • [ 51727-05-0 ]
YieldReaction ConditionsOperation in experiment
68% With sodium hydroxide; at 145℃; for 4h;Autoclave; In an autoclave, <strong>[72716-80-4]5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile</strong> (43.0g, 0.29mol) and 6N sodium hydroxide solution (200mL, 1.20mol) the mixture was heated to 145 within 4h. After completion of the reaction with concentrated hydrochloric acid and the reaction mixture was adjusted to pH4-2, while cooled with ice bath, a solid precipitated. The latter was filtered off with suction, washed with water and dried under reduced pressure at 2h at 55 . To give (68% of theory) of a colorless solid 34.8g.
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