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[ CAS No. 62838-65-7 ] {[proInfo.proName]}

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Chemical Structure| 62838-65-7
Chemical Structure| 62838-65-7
Structure of 62838-65-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62838-65-7 ]

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Product Details of [ 62838-65-7 ]

CAS No. :62838-65-7 MDL No. :MFCD11977425
Formula : C7H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYKHYSXTVOVOHV-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :12326826
Synonyms :

Calculated chemistry of [ 62838-65-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.26
TPSA : 49.93 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.13
Solubility : 10.1 mg/ml ; 0.0739 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 27.1 mg/ml ; 0.198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.793 mg/ml ; 0.00578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 62838-65-7 ]

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 [ 62838-65-7 ]

* 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 [ 62838-65-7 ]

[ 62838-65-7 ] Synthesis Path-Downstream   1~11

  • 3
  • [ 145143-32-4 ]
  • [ 62838-65-7 ]
YieldReaction ConditionsOperation in experiment
44% With water; sodium acetate; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In 1,2-dichloro-ethane; at 60 - 85℃; General procedure: In a round bottom flask were added (pyridine or quinoline or isoquinoline) of nitrogen oxides (1.0eq.),PyBrOP (2.0eq.),Sodium acetate (3.0 eq.),Water (10 to 20.0 eq.),Adding 1,2-dichloroethane (substrate concentration 0.25 mol / L),And then heated to 60 ~ 85 degrees reaction,TLC followed the reaction until the end of the reaction (6 to 14 h).After completion of the reaction, petroleum ether: ethyl acetate = 5: 1 ~ 1: 1 as the mobile phase,Column chromatography gave the compounds shown in Table 1,Yield 45-92%.
  • 5
  • [ 14188-94-4 ]
  • [ 108-24-7 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
  • 6
  • [ 52200-49-4 ]
  • [ 62838-65-7 ]
  • 9
  • [ 350-03-8 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
  • 10
  • [ 14188-94-4 ]
  • [ 62838-65-7 ]
  • [ 1124-29-4 ]
YieldReaction ConditionsOperation in experiment
In acetic anhydride; for 64.0h;Reflux; Step 2: 3-Acetyl-lH-pyridin-2-one and 5-acetyl-lH-pyridin-2-one[00182] A suspension of 1 -( 1 -oxidopyridin- 1 -ium-3 -yl)ethanone (1.93 g, 14.0 mmol) in acetic anhydride (21.6 mL, 229 mmol) was heated at reflux for 64 hours. The solvent was evaporated under reduced pressure and the crude residue was dissolved in ethyl acetate. Silica gel was added and the slurry was stirred. The slurry was filtered using ethyl acetate and the filtrate was evaporated under reduced pressure to give a mixture of 3-acetylpyridin-2(lH)- one and 5-acetylpyridin-2(lH)-one.
  • 11
  • [ 62838-65-7 ]
  • [ 79099-07-3 ]
  • [ 1124-29-4 ]
  • [ 1394030-76-2 ]
YieldReaction ConditionsOperation in experiment
14% With pyrrolidine; In toluene; at 110℃; for 17.0h; Step 2: 3-Acetyl-lH-pyridin-2-one and 5-acetyl-lH-pyridin-2-one[00182] A suspension of 1 -( 1 -oxidopyridin- 1 -ium-3 -yl)ethanone (1.93 g, 14.0 mmol) in acetic anhydride (21.6 mL, 229 mmol) was heated at reflux for 64 hours. The solvent was evaporated under reduced pressure and the crude residue was dissolved in ethyl acetate. Silica gel was added and the slurry was stirred. The slurry was filtered using ethyl acetate and the filtrate was evaporated under reduced pressure to give a mixture of 3-acetylpyridin-2(lH)- one and 5-acetylpyridin-2(lH)-one. To the mixture was added tert-butyl 4-oxopiperidine-l- carboxylate (2.78 g, 14.0 mmol), pyrrolidine (2.57 mL, 30.7 mmol) and toluene (19 mL).Molecular sieves (1 g) were added and the mixture was heated at 110 C for 17 hours. The mixture was cooled to room temperature and was filtered using ethyl acetate. The filtrate was washed with water (2 x 50 mL). The combined organics were dried over sodium sulfate, filtered and the solvent was evaporated under reduced pressure. The crude residue was purified on silica gel utilizing a gradient of 0-100% ethyl acetate in hexane to yield tert-butyl 4- oxospiro[3H-pyrano[2,3-b]pyridine-2,4'-piperidine]- -carboxylate (614 mg, 14%). ESI-MS m/z calc. 318.2, found 319.5 (M+l)+; Retention time: 1.32 minutes (3 min run).
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