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[ CAS No. 67337-73-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67337-73-9
Chemical Structure| 67337-73-9
Chemical Structure| 67337-73-9
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Product Details of [ 67337-73-9 ]

CAS No. :67337-73-9 MDL No. :MFCD00238853
Formula : C7H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WLRZLHCGXUHRIG-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :100892
Synonyms :

Calculated chemistry of [ 67337-73-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.87
TPSA : 58.2 Ų

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : -0.52
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 19.8 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 11.4 mg/ml ; 0.073 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.17 mg/ml ; 0.0267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 67337-73-9 ]

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 [ 67337-73-9 ]

* 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 [ 67337-73-9 ]
  • Downstream synthetic route of [ 67337-73-9 ]

[ 67337-73-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 506-87-6 ]
  • [ 590-86-3 ]
  • [ 67337-73-9 ]
YieldReaction ConditionsOperation in experiment
95% With iron(III) oxide In neat (no solvent) at 70℃; for 0.283333 h; General procedure: In a 50-mL round-bottomed flask were poured aldehyde or ketone (1 mmol), potassium cyanide (1.3 mmol),ammonium carbonate (6 mmol), and magnetic Fe3O4nanoparticles (1 molpercent) sequentially. The suspension was stirred at 70 8C in solvent-free conditions. The progress ofthe reaction was monitored by TLC (petroleum ether:ethylacetate, 1:1.2 v/v). Upon completion, the mixture was cooled to room temperature and neutralized with diluted hydrochloric acid. Then, the magnetic catalyst was removed by an external magnet and reused. The obtained product was purified by crystallization from water–ethanol. The structure of the products was characterized by comparison of their physical and spectra data with those previously reported.
Reference: [1] Comptes Rendus Chimie, 2013, vol. 16, # 12, p. 1165 - 1171
  • 2
  • [ 590-28-3 ]
  • [ 2508-63-6 ]
  • [ 67337-73-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 6, p. 661 - 671
  • 3
  • [ 861543-08-0 ]
  • [ 67337-73-9 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 4437
  • 4
  • [ 13079-20-4 ]
  • [ 67337-73-9 ]
Reference: [1] Chemische Berichte, 1908, vol. 41, p. 4437
  • 5
  • [ 54129-53-2 ]
  • [ 57-13-6 ]
  • [ 67337-73-9 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2356
  • 6
  • [ 506-87-6 ]
  • [ 72177-82-3 ]
  • [ 67337-73-9 ]
Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 282 - 289
  • 7
  • [ 61-90-5 ]
  • [ 57-13-6 ]
  • [ 67337-73-9 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1958, vol. 48, p. 1199,1202
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