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[ CAS No. 106984-91-2 ] {[proInfo.proName]}

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Chemical Structure| 106984-91-2
Chemical Structure| 106984-91-2
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Product Details of [ 106984-91-2 ]

CAS No. :106984-91-2 MDL No. :MFCD03094941
Formula : C6H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BUMAFTGGYPBHHK-UHFFFAOYSA-N
M.W : 123.11 Pubchem ID :10866326
Synonyms :

Calculated chemistry of [ 106984-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.45
TPSA : 49.93 ?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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : -0.61
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 27.8 mg/ml ; 0.226 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 133.0 mg/ml ; 1.08 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.83
Solubility : 1.8 mg/ml ; 0.0146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 106984-91-2 ]

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 [ 106984-91-2 ]

* 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 [ 106984-91-2 ]

[ 106984-91-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 106984-91-2 ]
  • [ 109205-68-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;aluminum nickel; In ethanol; ethyl acetate; STR17 2 g of Raney nickel are added to 10.0 g (0.081 mol) of 2-pyridinone-5-aldehyde in 200 ml of ethanol, and the mixture is subsequently hydrogenated for 4 hours at 80 C. and 30 bar hydrogen pressure. For working up, the catalyst is filtered off, the filtrate is concentrated, and the solid which remains is purified by stirring with ethyl acetate, filtering off with suction and dried. 7 g (78% of theory) of 5-hydroxymethyl-2-pyridinone of melting point 130 C. are obtained.
  • 2
  • [ 635712-99-1 ]
  • [ 106984-91-2 ]
  • 3
  • [ 100-39-0 ]
  • [ 106984-91-2 ]
  • [ 635712-99-1 ]
YieldReaction ConditionsOperation in experiment
88% With silver carbonate; In acetonitrile; at 20℃; Benzyl bromide (500 mg, 2.92 mmol) was added to a mixture of 6-hydroxynicotinaldehyde (300 mg, 2.44 mmol), Ag2C03 (1.0 g, 3.66 mmol) and MeCN (15 mL). The mixture was stirred at rt overnight, filtered and concentrated. The residue was partitioned between H2O and EtOAc and the organic layer was washed with H2O, brine, dried over MgSCU and concentrated. The residue was purified by chromatography to give the sub-title compound (455 mg, 2.14 mmol, 88 %).
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