Success!

Failed to copy.

Piperazine, 1-((4-methoxy-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
138863-11-3 | DTXSID10160821

Searched by CAS-RN: Found 1 result for '138863-11-3'.

Image not found
Intrinsic Properties

Molecular Formula: C22H27N5O2

Average Mass: 393.491 g/mol

Monoisotopic Mass: 393.216475 g/mol

Structural Identifiers

IUPAC Name: (4-Methoxy-1H-indol-2-yl)(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazin-1-yl)methanone

SMILES: COC1=CC=CC2=C1C=C(N2)C(=O)N1CCN(CC1)C1=C(NC(C)C)C=CC=N1

InChI String: InChI=1S/C22H27N5O2/c1-15(2)24-18-7-5-9-23-21(18)26-10-12-27(13-11-26)22(28)19-14-16-17(25-19)6-4-8-20(16)29-3/h4-9,14-15,24-25H,10-13H2,1-3H3

InChIKey: HEMXKPBDFPBERH-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10160821 (accessed April 22, 2018), Piperazine, 1-((4-methoxy-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-

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

-

2.18 (5)

-

2.63

-

-0.0280 to 3.22

-

Water Solubility

-

7.24e-05 (4)

-

2.48e-05

-

3.52e-06 to 2.36e-04

mol/L

Density

-

1.26 (2)

-

1.26

-

1.26 to 1.27

g/cm^3

Flash Point

-

342 (2)

-

342

-

336 to 347

°C

Melting Point

-

210 (4)

-

221

-

155 to 244

°C

Boiling Point

-

477 (5)

-

510

-

318 to 650

°C

Surface Tension

-

60.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.29e-10 (4)

-

1.87e-11

-

8.00e-17 to 4.78e-10

mmHg

LogKoa: Octanol-Air

-

9.63 (1)

- - - - -

Henry's Law

-

7.71e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

116 (1)

- - - -

cm^3

Molar Volume

-

312 (1)

- - - -

cm^3

Polarizability

-

45.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.18 (5)

2.63

-0.0280 to 3.22

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.22

Not Available

Not Available

NICEATM

2.91

Not Available

Available

ACD/Labs Consensus

2.63

Not Available

Not Available

ACD/Labs

-0.0280

Not Available

Not Available

OPERA

2.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.24e-05 (4)

2.48e-05

3.52e-06 to 2.36e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-05 mol/L

Not Available

Not Available

NICEATM

3.52e-06 mol/L

Not Available

Available

OPERA

2.36e-04 mol/L

OPERA Model Report

Available

TEST

3.46e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.26 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.26 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

342 (2)

342

336 to 347

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

347 °C

Not Available

Not Available

TEST

336 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

210 (4)

221

155 to 244

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

244 °C

Not Available

Not Available

NICEATM

155 °C

Not Available

Available

OPERA

224 °C

OPERA Model Report

Available

TEST

217 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (5)

510

318 to 650

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

567 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

650 °C

Not Available

Not Available

OPERA

337 °C

OPERA Model Report

Available

TEST

510 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.29e-10 (4)

1.87e-11

8.00e-17 to 4.78e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.54e-12 mmHg

Not Available

Available

ACD/Labs

8.00e-17 mmHg

Not Available

Not Available

OPERA

4.78e-10 mmHg

OPERA Model Report

Available

TEST

3.49e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.63

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.71e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.71e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

312 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

312 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

45.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1150 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.00e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

961 (3)

-

11.9

-

8.03 to 2860

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1150 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.00e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.00e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

961 (3)

11.9

8.03 to 2860

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2860

Not Available

Available

OPERA

8.03

OPERA Model Report

Available

TEST

11.9

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piperazine, 1-((4-methoxy-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
(4-Methoxy-1H-indol-2-yl)(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazin-1-yl)methanone
Methanone, (4-methoxy-1H-indol-2-yl)[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]-
138863-11-3 Active CAS-RN
N-((4-Methoxy-2-indol)carbonyl)-N'-((3-isopropylamino)-2-pyridinyl)piperazine
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound