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3(2H)-Oxazolecarboxamide, 4-(4-fluorophenyl)-N-methyl-2-oxo-5-(2-(4-phenyl-1-piperazinyl)ethyl)-, monohydrochloride
52985-68-9 | DTXSID40201019

Searched by CAS-RN: Found 1 result for '52985-68-9'.

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Intrinsic Properties

Molecular Formula: C23H26ClFN4O3

Average Mass: 460.93 g/mol

Monoisotopic Mass: 460.167747 g/mol

Structural Identifiers

IUPAC Name: 4-(4-Fluorophenyl)-N-methyl-2-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-oxazole-3(2H)-carboxamide--hydrogen chloride (1/1)

SMILES: Cl.CNC(=O)N1C(=O)OC(CCN2CCN(CC2)C2=CC=CC=C2)=C1C1=CC=C(F)C=C1

InChI String: InChI=1S/C23H25FN4O3.ClH/c1-25-22(29)28-21(17-7-9-18(24)10-8-17)20(31-23(28)30)11-12-26-13-15-27(16-14-26)19-5-3-2-4-6-19;/h2-10H,11-16H2,1H3,(H,25,29);1H

InChIKey: PGUDPSBLJVRMFR-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40201019 (accessed July 22, 2018), 3(2H)-Oxazolecarboxamide, 4-(4-fluorophenyl)-N-methyl-2-oxo-5-(2-(4-phenyl-1-piperazinyl)ethyl)-, monohydrochloride

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.15 (4)

-

3.15

-

2.61 to 3.70

-

Water Solubility

-

4.93e-05 (3)

-

3.53e-05

-

6.38e-06 to 1.06e-04

mol/L

Density

-

1.36 (1)

- - - -

g/cm^3

Flash Point

-

302 (1)

- - - -

°C

Melting Point

-

168 (3)

-

169

-

154 to 181

°C

Boiling Point

-

378 (3)

-

345

-

317 to 472

°C

Vapor Pressure

-

2.42e-08 (3)

-

9.08e-11

-

3.38e-13 to 7.24e-08

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

2.08e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.15 (4)

3.15

2.61 to 3.70

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.00

Not Available

Available

ACD/Labs Consensus

3.30

Not Available

Not Available

ACD/Labs

3.70

Not Available

Not Available

OPERA

2.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.93e-05 (3)

3.53e-05

6.38e-06 to 1.06e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-04 mol/L

Not Available

Available

OPERA

6.38e-06 mol/L

OPERA Model Report

Available

TEST

3.53e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.36 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

302 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

302 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

168 (3)

169

154 to 181

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

154 °C

Not Available

Available

OPERA

169 °C

OPERA Model Report

Available

TEST

181 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

378 (3)

345

317 to 472

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

317 °C

Not Available

Available

OPERA

345 °C

OPERA Model Report

Available

TEST

472 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.42e-08 (3)

9.08e-11

3.38e-13 to 7.24e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.38e-13 mmHg

Not Available

Available

OPERA

7.24e-08 mmHg

OPERA Model Report

Available

TEST

9.08e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.08e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.08e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

514 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.11e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.91 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.43 (1)

- - - -

days

Bioconcentration Factor

-

43.7 (3)

-

13.0

-

5.87 to 112

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

514 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

514 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.11e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.11e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.91 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

43.7 (3)

13.0

5.87 to 112

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

112

Not Available

Available

OPERA

13.0

OPERA Model Report

Available

TEST

5.87

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3(2H)-Oxazolecarboxamide, 4-(4-fluorophenyl)-N-methyl-2-oxo-5-(2-(4-phenyl-1-piperazinyl)ethyl)-, monohydrochloride
4-(4-Fluorophenyl)-N-methyl-2-oxo-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-oxazole-3(2H)-carboxamide--hydrogen chloride (1/1)
3(2H)-Oxazolecarboxamide, 4-(4-fluorophenyl)-N-methyl-2-oxo-5-[2-(4-phenyl-1-piperazinyl)ethyl]-, hydrochloride (1:1)
52985-68-9 Active CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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