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5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
114685-14-2 | DTXSID10150828

Searched by CAS-RN: Found 1 result for '114685-14-2'.

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Intrinsic Properties

Molecular Formula: C17H18N4O

Average Mass: 294.358 g/mol

Monoisotopic Mass: 294.148061 g/mol

Structural Identifiers

IUPAC Name: 2-Methyl-4-(morpholin-4-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine

SMILES: CC1=NC2=C(NC(=C2)C2=CC=CC=C2)C(=N1)N1CCOCC1

InChI String: InChI=1S/C17H18N4O/c1-12-18-15-11-14(13-5-3-2-4-6-13)20-16(15)17(19-12)21-7-9-22-10-8-21/h2-6,11,20H,7-10H2,1H3

InChIKey: NKXMCMLNRMDHQV-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/DTXSID10150828 (accessed June 19, 2018), 5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-

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

-

2.58 (5)

-

2.79

-

1.62 to 3.11

-

Water Solubility

-

9.99e-04 (4)

-

1.39e-04

-

7.50e-05 to 3.64e-03

mol/L

Density

-

1.27 (2)

-

1.27

-

1.26 to 1.27

g/cm^3

Flash Point

-

256 (1)

- - - -

°C

Melting Point

-

188 (4)

-

180

-

137 to 255

°C

Boiling Point

-

390 (4)

-

389

-

309 to 473

°C

Surface Tension

-

59.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.48e-09 (3)

-

1.79e-09

-

1.71e-09 to 6.94e-09

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

6.77e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

85.9 (1)

- - - -

cm^3

Molar Volume

-

233 (1)

- - - -

cm^3

Polarizability

-

34.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.58 (5)

2.79

1.62 to 3.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.11

Not Available

Not Available

NICEATM

2.34

Not Available

Available

ACD/Labs Consensus

2.79

Not Available

Not Available

ACD/Labs

1.62

Not Available

Not Available

OPERA

3.03

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.99e-04 (4)

1.39e-04

7.50e-05 to 3.64e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.87e-05 mol/L

Not Available

Not Available

NICEATM

3.64e-03 mol/L

Not Available

Available

TEST

7.50e-05 mol/L

TEST Report

Not Available

OPERA

1.79e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

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

256 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

256 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

188 (4)

180

137 to 255

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

200 °C

Not Available

Not Available

NICEATM

137 °C

Not Available

Available

TEST

255 °C

TEST Report

Not Available

OPERA

160 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

390 (4)

389

309 to 473

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

473 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

TEST

449 °C

TEST Report

Not Available

OPERA

330 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.48e-09 (3)

1.79e-09

1.71e-09 to 6.94e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.79e-09 mmHg

Not Available

Available

TEST

1.71e-09 mmHg

TEST Report

Not Available

OPERA

6.94e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.77e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77e-10 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

85.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

233 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

233 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1620 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.76e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.40 (1)

- - - -

days

Bioconcentration Factor

-

3780 (3)

-

20.4

-

8.83 to 11300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1620 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1620 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-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

2.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.40 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3780 (3)

20.4

8.83 to 11300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11300

Not Available

Available

TEST

20.4

TEST Report

Not Available

OPERA

8.83

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
2-Methyl-4-(morpholin-4-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
5H-Pyrrolo[3,2-d]pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
114685-14-2 Active CAS-RN
BRN 5596867
2-Methyl-4-(4-morpholinyl)-6-phenyl-5H-pyrrolo(3,2-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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