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[ CAS No. 1817-57-8 ] {[proInfo.proName]}

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Chemical Structure| 1817-57-8
Chemical Structure| 1817-57-8
Structure of 1817-57-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1817-57-8 ]

CAS No. :1817-57-8 MDL No. :MFCD00008776
Formula : C10H8O Boiling Point : -
Linear Structure Formula :OC(CH3)CCC6H5 InChI Key :UPEUQDJSUFHFQP-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :74555
Synonyms :

Calculated chemistry of [ 1817-57-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.19
TPSA : 17.07 ?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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.432 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 0.925 mg/ml ; 0.00642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.233 mg/ml ; 0.00161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 1817-57-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1817-57-8 ]

* 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 [ 1817-57-8 ]

[ 1817-57-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 6414-69-3 ]
  • [ 1817-57-8 ]
  • (Z)-6-Oxo-4-phenyl-hept-4-enoic acid ethyl ester [ No CAS ]
  • ethyl (E)-6-oxo-4-phenylhept-4-enoate [ No CAS ]
  • 2
  • [ 14150-94-8 ]
  • [ 1817-57-8 ]
  • 5-nitro-2-(2-phenylethynyl)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With ammonium acetate; In ethanol; at 80℃; for 3h;Microwave irradiation; General procedure: To a solution of the dinitropyridone 1 (50 mg, 0.25 mmol) in ethanol (10 mL), 4-phenyl-3-buten-2-one (4a) (36.5 mg, 0.25 mmol) and NH4OAc (578 mg, 7.5 mmol) were added, and the resultant mixture was heated at 65 C for 24 h. After removal of the solvent, the residue was washed with benzene (3 × 10 mL) to remove unreacted ketone 4a and treated with column chromatography on silica gel (eluent: hexane/ethyl acetate =95/5) to afford 5-nitro-2-(2-phenylethenyl)pyridine (5a) (41 mg, 0.18 mmol, 72%) as a yellow powder. The reactions of the dinitropyridone 1 with other ketones 4b-f or 10a-c were performed in a similar way.
  • 3
  • [ 57508-48-2 ]
  • [ 1817-57-8 ]
  • ethyl 2-amino-6-methyl-4-phenylnicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With sodium carbonate; In ethanol; at 150℃; for 1.5h;Microwave irradiation; General procedure: an ethanolic solution of <strong>[57508-48-2]ethyl 3-amino-3-iminopropionate hydrochloride</strong> (6*HCl; 1equiv) was pretreated with Na2CO3 (1 equiv) for 10 min. After filtering, the ethynyl ketone (1.05 equiv) was added and the mixture in EtOH (3.5 mL) was irradiated at 150 C for 1.5 h (holdtime) in a pressure-rated glass tube (10 mL) using a CEM Discover microwave synthesizer by moderation of the initial magnetron power (200 W). After cooling in a flow of compressed air,the solution was immobilized on a Biotage ISOLUTE SCX-2column and eluted with EtOH-NH4OH (aq; 35%; 5:1) or ethanolic NH3 (2 M) to give the title compound.
  • 4
  • [ 108511-97-3 ]
  • [ 1817-57-8 ]
  • C13H10N2O [ No CAS ]
  • 5
  • [ 320-72-9 ]
  • [ 1817-57-8 ]
  • 6,8-dichloro-2-(2-oxopropyl)-2-phenyl-4H-benzo[d][1,3]dioxin-4-one [ No CAS ]
  • 6
  • [ 18362-30-6 ]
  • [ 1817-57-8 ]
  • C17H13ClO3 [ No CAS ]
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