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[ CAS No. 3424-93-9 ] {[proInfo.proName]}

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Chemical Structure| 3424-93-9
Chemical Structure| 3424-93-9
Structure of 3424-93-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3424-93-9 ]

CAS No. :3424-93-9 MDL No. :MFCD00007995
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :H2NC(O)C6H4(OCH3) InChI Key :GUCPYIYFQVTFSI-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :76959
Synonyms :

Calculated chemistry of [ 3424-93-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.03
TPSA : 52.32 ?2

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.88 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.34 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.21 mg/ml ; 0.008 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3424-93-9 ]

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 [ 3424-93-9 ]

* 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.

  • Downstream synthetic route of [ 3424-93-9 ]

[ 3424-93-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 941-91-3 ]
  • [ 3424-93-9 ]
  • 4-methoxy-N-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 10.0h;Inert atmosphere; Sealed tube; General procedure: A flame-dried resealable Schlenk tube was charged with Pd(OAc)2 (7.5 mg, 0.05 mmol, 5 mol%), Xantphos (29 mg, 0.05 mmol, 5 mol%), the solid reactant(s) (1.0 mmol of the bromoquinolin-2(1H)-one 6, 1.5 mmol of appropriate amine or amide) and Cs2CO3 (651 mg, 2 mmol). The Schlenk tube was capped with a rubber septum, evacuated and backfilled with argon; this evacuation/backfill sequence was repeated one additional time. The liquid reactant(s) and 1,4-dioxane (2 mL) were added through the septum. The septum was replaced with a teflon screwcap. The Schlenk tube was sealed, and the mixture was stirred at 100 C for 10 h. The resulting suspension was cooled to room temperature and filtred through celite eluting with ethyl acetate, and the inorganic salts were removed. The filtrate was concentrated and purification of the residue through a silica gel column chromatography gave the expected product 7.
  • 2
  • [ 887581-09-1 ]
  • [ 3424-93-9 ]
  • [ 1255516-31-4 ]
  • 3
  • [ 3424-93-9 ]
  • [ 301221-79-4 ]
  • tert-butyl 4-(2-(4-methoxyphenyl)oxazol-4-yl)piperidine-1-carboxylate [ No CAS ]
  • 4
  • [ 3424-93-9 ]
  • [ 301221-79-4 ]
  • 4-(4-(piperidin-4-yl)oxazol-2-yl)phenol hidrochloride [ No CAS ]
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