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[ CAS No. 98331-10-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 98331-10-3
Chemical Structure| 98331-10-3
Chemical Structure| 98331-10-3
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Product Details of [ 98331-10-3 ]

CAS No. :98331-10-3 MDL No. :MFCD00461170
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JLKDJHPRTZFHOP-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :963338
Synonyms :

Calculated chemistry of [ 98331-10-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.16
TPSA : 42.24 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.98 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.38 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.257 mg/ml ; 0.00153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 98331-10-3 ]

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

Application In Synthesis of [ 98331-10-3 ]

* 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 [ 98331-10-3 ]
  • Downstream synthetic route of [ 98331-10-3 ]

[ 98331-10-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 617-90-3 ]
  • [ 75-65-0 ]
  • [ 98331-10-3 ]
YieldReaction ConditionsOperation in experiment
92% at 50℃; for 4 h; Inert atmosphere; Ionic liquid The nitriles (1 mmol) and tert-butanol (2 mmol) were charged into an oven-dried Schlenk tube under nitrogen. After stirring for 15-20 minutes at r.t., catalytic amounts of the ionic liquid was added, and the reaction mass was stirred at the indicated temperature for the specified time (see Table 1). The progress of the reaction was monitored by TLC and by GC-MS. After completion of reaction, the reaction mass was quenched with distilled water followed by neutralization with dilute NaHCO3 solution. The product was extracted in diethyl ether, dried over anhydrous MgSO4 and the ether layer was evaporated in vacuum to obtain the crude products. The crude products were chromatographed with hexane-ethyl acetate mixture (80:20) to afford pure colorless solids.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 8, p. 867 - 871
  • 2
  • [ 98-01-1 ]
  • [ 540-88-5 ]
  • [ 98331-10-3 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: at 40℃; for 2 h;
Stage #2: at 40℃;
General procedure: To a magnetically stirred solution of benzaldehyde (1 mmol) and NaN3 (1.5 mmol) in AcOH (0.2 mL), TfOH (1 mmol) was added and the reaction mixture was heated at 40 °C for 1-2 hrs. On the complete conversion of aldehyde (monitored by TLC) tert-butyl acetate was added alongwith TfOH (1 mmol). The reaction was continued to heating at 40 °C for another 3-5 hrs. After the completion, the reaction was brought to room temperature and ice-cooled aq. sat. NaHCO3 was added to the reaction mixture. The precipitate formed was filtered and washed with plenty of cold water and dried to obtain the desired benzamide as white solid in 96percent yield. (Compounds obtained were pure hence, no further purification or recrystallisation was required).
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 39, p. 4424 - 4427
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 26, p. 5686 - 5690,5
  • 3
  • [ 617-90-3 ]
  • [ 507-19-7 ]
  • [ 98331-10-3 ]
YieldReaction ConditionsOperation in experiment
62% at 0 - 20℃; for 20 h; Inert atmosphere; Ionic liquid [BMIM][PF6] (2.0-2.2 mL), tert-butylbromide or 1-bromoadamantane (1mmol) and NOPF6 (2.0-2.47mmol) were charged into an oven-dried Schlenk tube under nitrogen and the reaction mixture was stirred for 15 minutes at 0-50C, before adding the selected nitrile (1 mmol; 5 mmol in the case of MeCN) under nitrogen. The reaction mixture was stirred at indicated temperature for the specified time. The progress of the reaction was monitored by TLC and GC-MS. After completion of the reaction, the reaction mixture was quenched with distilled water, and neutralized with dilute NaHCO3 solution. The product was extracted with diethyl ether (10 mL; 3-4 times), dried over anhydrous MgSO4, the ether layer was evaporated under vacuum and the crude product was chromatographed with hexane-ethyl acetate mixture (80:20) to afford pure amides. The aqueous phase was carefully removed from the ionic liquid, and the IL was dried under high vacuum overnight. It was recycled and re-used in subsequent reactions (in 3 consecutive cycles). The use of excess [BMIM][PF6] (4-5ml) permits its recovery and reuse in more cycles (typically 5-6 runs).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 8, p. 867 - 871
  • 4
  • [ 119072-55-8 ]
  • [ 22023-27-4 ]
  • [ 98331-10-3 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 12, p. 3147 - 3150
  • 5
  • [ 56399-98-5 ]
  • [ 20762-98-5 ]
  • [ 98331-10-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 7, p. 2609 - 2617
  • 6
  • [ 527-69-5 ]
  • [ 75-64-9 ]
  • [ 98331-10-3 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 1960
[2] Journal of Organic Chemistry, 1985, vol. 50, # 22, p. 4362 - 4368
[3] Angewandte Chemie - International Edition, 2018, vol. 57, # 29, p. 9108 - 9112[4] Angew. Chem., 2018, vol. 130, p. 9246 - 9250,5
  • 7
  • [ 88-14-2 ]
  • [ 98331-10-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 7, p. 2609 - 2617
[2] Journal of Organic Chemistry, 1985, vol. 50, # 22, p. 4362 - 4368
  • 8
  • [ 527-69-5 ]
  • [ 98331-10-3 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 7, p. 2609 - 2617
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