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[ CAS No. 66176-17-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66176-17-8
Chemical Structure| 66176-17-8
Structure of 66176-17-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66176-17-8 ]

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Product Details of [ 66176-17-8 ]

CAS No. :66176-17-8 MDL No. :MFCD03426399
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CHKUQVBJPDLANA-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :2759870
Synonyms :

Calculated chemistry of [ 66176-17-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.07
TPSA : 63.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.744 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.872 mg/ml ; 0.00492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0522 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 66176-17-8 ]

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

Application In Synthesis of [ 66176-17-8 ]

* 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 [ 66176-17-8 ]

[ 66176-17-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 96-50-4 ]
  • [ 66176-17-8 ]
  • [ 33373-90-9 ]
  • 2
  • [ 75-44-5 ]
  • [ 4389-45-1 ]
  • [ 66176-17-8 ]
  • 3
  • [ 66176-17-8 ]
  • [ 75-03-6 ]
  • [ 66176-18-9 ]
  • 4
  • [ 1127-59-9 ]
  • [ 66176-17-8 ]
  • 5
  • [ 66176-17-8 ]
  • [ 76746-16-2 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In ethanol; at 20℃; for 2h; General procedure: To a solution of different substituted 2-aminobenzoic acid (3 mmol) in 15 mL of THF was added triphosgene (0.30 g, 1 mmol). The mixture was stirred at room temperature and monitored with TLC. After more than 4 h, the solvent was evaporated and the residue was dissolved in 15 mL of EtOH. The hydrazine hydrate (80 %) (0.94 g, 15 mmol) was added to this mixture dropwise. After 2 h, the reaction was completed, 30 mL of ethyl acetate was added. The solution was washed with 1 mol/L hydrochloric acid solution, saturated sodium bicarbonate solution, and brine. The ethyl acetate solution was dried and evaporated, and the residue was applied to a flash column chromatography by eluting with ethyl acetate to give the compounds 1a-f.
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