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1-Piperazinecarboxaldehyde, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
77777-16-3 | DTXSID50228393

Searched by CAS-RN: Found 1 result for '77777-16-3'.

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Intrinsic Properties

Molecular Formula: C22H25N7O2S2

Average Mass: 483.61 g/mol

Monoisotopic Mass: 483.151115 g/mol

Structural Identifiers

IUPAC Name: 4-[8-(Benzylsulfanyl)-4-(1-oxo-1lambda4-thiomorpholin-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde

SMILES: O=CN1CCN(CC1)C1=NC2=C(N=CN=C2SCC2=CC=CC=C2)C(=N1)N1CCS(=O)CC1

InChI String: InChI=1S/C22H25N7O2S2/c30-16-27-6-8-29(9-7-27)22-25-19-18(20(26-22)28-10-12-33(31)13-11-28)23-15-24-21(19)32-14-17-4-2-1-3-5-17/h1-5,15-16H,6-14H2

InChIKey: GXEORDVOKOIELR-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/DTXSID50228393 (accessed April 22, 2018), 1-Piperazinecarboxaldehyde, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide

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

-

6.48e-01 (5)

-

0.98

-

-2.07 to 2.73

-

Water Solubility

-

1.09e-04 (4)

-

7.94e-05

-

5.29e-06 to 2.72e-04

mol/L

Density

-

1.51 (2)

-

1.51

-

1.51

g/cm^3

Flash Point

-

436 (2)

-

436

-

409 to 462

°C

Melting Point

-

220 (4)

-

201

-

178 to 299

°C

Boiling Point

-

552 (5)

-

603

-

305 to 841

°C

Surface Tension

-

102 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.48e-10 (4)

-

2.07e-13

-

0.0 to 2.99e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.68e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

131 (1)

- - - -

cm^3

Molar Volume

-

319 (1)

- - - -

cm^3

Polarizability

-

52.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.48e-01 (5)

0.98

-2.07 to 2.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.98

Not Available

Not Available

NICEATM

1.32

Not Available

Available

ACD/Labs Consensus

2.74e-01

Not Available

Not Available

ACD/Labs

-2.07

Not Available

Not Available

OPERA

2.73

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.09e-04 (4)

7.94e-05

5.29e-06 to 2.72e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.72e-04 mol/L

Not Available

Not Available

NICEATM

5.29e-06 mol/L

Not Available

Available

OPERA

1.85e-05 mol/L

OPERA Model Report

Available

TEST

1.40e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.51 (2)

1.51

1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51 g/cm^3

Not Available

Not Available

TEST

1.51 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

436 (2)

436

409 to 462

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

462 °C

Not Available

Not Available

TEST

409 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

220 (4)

201

178 to 299

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

299 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

OPERA

185 °C

OPERA Model Report

Available

TEST

217 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

552 (5)

603

305 to 841

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

685 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

841 °C

Not Available

Not Available

OPERA

327 °C

OPERA Model Report

Available

TEST

603 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.48e-10 (4)

2.07e-13

0.0 to 2.99e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.31e-14 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.99e-09 mmHg

OPERA Model Report

Available

TEST

3.61e-13 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.68e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

131 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

319 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

319 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

52.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

190 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.50e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.57 (1)

- - - -

days

Bioconcentration Factor

-

6.07 (3)

-

6.71

-

1.38 to 10.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

190 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

190 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.50e-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

3.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.57 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.07 (3)

6.71

1.38 to 10.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.1

Not Available

Available

OPERA

6.71

OPERA Model Report

Available

TEST

1.38

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Piperazinecarboxaldehyde, 4-(8-((phenylmethyl)thio)-4-(4-thiomorpholinyl)pyrimido(5,4-d)pyrimidin-2-yl)-, S-oxide
4-[8-(Benzylsulfanyl)-4-(1-oxo-1lambda4-thiomorpholin-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]piperazine-1-carbaldehyde
1-Piperazinecarboxaldehyde, 4-[4-(1-oxido-4-thiomorpholinyl)-8-[(phenylmethyl)thio]pyrimido[5,4-d]pyrimidin-2-yl]-
77777-16-3 Active CAS-RN
8-Benzylthio-2-(N-formylpiperazino)-4-(1-oxidothiomorpholino)-pyrimido(5,4-d)pyrimidine
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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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