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[ CAS No. 17408-16-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17408-16-1
Chemical Structure| 17408-16-1
Structure of 17408-16-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17408-16-1 ]

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Product Details of [ 17408-16-1 ]

CAS No. :17408-16-1 MDL No. :MFCD00051516
Formula : C9H9NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VSPOTMOYDHRALZ-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :87096
Synonyms :

Calculated chemistry of [ 17408-16-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.27
TPSA : 62.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.929 mg/ml ; 0.00519 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.263 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.545 mg/ml ; 0.00304 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 17408-16-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17408-16-1 ]

* 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 [ 17408-16-1 ]

[ 17408-16-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 463-04-7 ]
  • [ 17408-16-1 ]
  • [ 98879-69-7 ]
  • 2
  • [ 17408-16-1 ]
  • 5-ethyl-5-(3-nitro-phenyl)-imidazolidine-2,4-dione [ No CAS ]
  • 3
  • [ 17408-16-1 ]
  • [ 67531-69-5 ]
  • 4
  • [ 17408-16-1 ]
  • [ 1197-05-3 ]
YieldReaction ConditionsOperation in experiment
Pt/C; In diethyl ether; PREPARATION 72 3-Aminopropiophenone (Formula R-2) Refer to Chart R To a solution of <strong>[17408-16-1]3-nitropropiophenone</strong> (Formula R-1) (1.79 g) in diethyl ether is added 5% Pt/C catalyst (0.20 g). The resulting suspension is placed under a hydrogen gas atmosphere and stirred for 6 hours. The reaction mixture is filtered through a pad of Celite and the pad washed with additional portions of diethyl ether. The combined filtrates are concentrated under reduced pressure to provide 1.49 g of the title compound as pale yellow, low melting solid. Physical characteristics are as follows: 1 H NMR delta1.2, 3.0, 6.9, 7.2-7.4
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Technical Information

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