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[ CAS No. 1124-29-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1124-29-4
Chemical Structure| 1124-29-4
Chemical Structure| 1124-29-4
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Product Details of [ 1124-29-4 ]

CAS No. :1124-29-4 MDL No. :MFCD10697705
Formula : C7H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OMNAPXPEWSOPER-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :15882189
Synonyms :

Calculated chemistry of [ 1124-29-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.45
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
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) : 1.13
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 5.59 mg/ml ; 0.0408 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 10.1 mg/ml ; 0.0734 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.41 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1124-29-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1124-29-4 ]

* 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.

  • Upstream synthesis route of [ 1124-29-4 ]
  • Downstream synthetic route of [ 1124-29-4 ]

[ 1124-29-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 14188-94-4 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1, . Location in patent: Page/Page column 74
  • 2
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1,
  • 3
  • [ 14188-94-4 ]
  • [ 108-24-7 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
  • 4
  • [ 213193-32-9 ]
  • [ 1124-29-4 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: With hydrogenchloride In water at 100℃; for 5 h;
Stage #2: With sodium hydroxide In water
2- methoxy-5-acetyl pyridine (1.51 g, 10 mmol) was treated with 6N HCl at 100°C for 5 hours. The reaction mixture was neutralized with sodium hydroxide to pH 7 and then extracted several times with DCM. Organic layer was dried over sodium sulfate, evaporated and the residue was crystallized from ethyl acetate to give 5-acetyl-2(lH)- pyridone as a white solid, 1.06 g (78percent). This compound (685.7 mg, 5 mmol) was reacted with iodobenzene (0.84 ml, 7.5 mmol) in the presence of CuI (95 mg, 0.5 mmol) and K2CO3 (691 mg, 5 mmol) in DMF (5 ml) at 1350C overnight. The reaction mixture was diluted with 10percent ammonia (15 ml) and extracted with ethyl acetate. The organic extract was washed with saturated sodium chloride, dried over magnesium sulfate and evaporated. Column chromatography (10percent ethyl acetate-DCM) afforded 407 mg (38percent) of the target compound as a white solid. The 1H NMR spectra was consistent with the structure of Compound 16.
Reference: [1] Patent: WO2006/122154, 2006, A2, . Location in patent: Page/Page column 64
[2] Patent: US2014/94456, 2014, A1, . Location in patent: Paragraph 0558; 0560
[3] Patent: WO2015/153683, 2015, A1, . Location in patent: Paragraph 0314
  • 5
  • [ 14188-94-4 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1, . Location in patent: Page/Page column 74
  • 6
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: WO2012/112743, 2012, A1,
  • 7
  • [ 350-03-8 ]
  • [ 1124-29-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
  • 8
  • [ 13472-85-0 ]
  • [ 1124-29-4 ]
Reference: [1] Patent: US2014/94456, 2014, A1,
[2] Patent: WO2015/153683, 2015, A1,
  • 9
  • [ 14188-94-4 ]
  • [ 108-24-7 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 42, p. 8841 - 8850
  • 10
  • [ 1124-29-4 ]
  • [ 21966-78-9 ]
  • [ 381233-78-9 ]
Reference: [1] Patent: EP2123639, 2009, A1, . Location in patent: Page/Page column 17
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