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7H-Purin-2-amine, 7-methyl-6-(methylthio)-
104802-81-5 | DTXSID60146751

Searched by CAS-RN: Found 1 result for '104802-81-5'.

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Intrinsic Properties

Molecular Formula: C7H9N5S

Average Mass: 195.24 g/mol

Monoisotopic Mass: 195.057866 g/mol

Structural Identifiers

IUPAC Name: 7-Methyl-6-(methylsulfanyl)-7H-purin-2-amine

SMILES: CSC1=NC(N)=NC2=C1N(C)C=N2

InChI String: InChI=1S/C7H9N5S/c1-12-3-9-5-4(12)6(13-2)11-7(8)10-5/h3H,1-2H3,(H2,8,10,11)

InChIKey: JFCFEJWSAMZHGT-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/DTXSID60146751 (accessed July 23, 2018), 7H-Purin-2-amine, 7-methyl-6-(methylthio)-

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

-

1.02 (5)

-

7.65e-01

-

4.37e-01 to 2.09

-

Water Solubility

-

1.92e-02 (4)

-

9.09e-03

-

1.43e-03 to 5.70e-02

mol/L

Density

-

1.52 (2)

-

1.52

-

1.46 to 1.59

g/cm^3

Flash Point

-

232 (2)

-

232

-

219 to 245

°C

Melting Point

-

181 (4)

-

173

-

158 to 221

°C

Boiling Point

-

371 (5)

-

346

-

305 to 482

°C

Surface Tension

-

66.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.01e-07 (4)

-

1.70e-07

-

1.89e-09 to 1.66e-06

mmHg

LogKoa: Octanol-Air

-

9.98 (1)

- - - - -

Henry's Law

-

1.44e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.79 (1)

- - - - -

Molar Refractivity

-

52.2 (1)

- - - -

cm^3

Molar Volume

-

123 (1)

- - - -

cm^3

Polarizability

-

20.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.02 (5)

7.65e-01

4.37e-01 to 2.09

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.72

Not Available

Not Available

NICEATM

4.37e-01

Not Available

Available

ACD/Labs Consensus

7.65e-01

Not Available

Not Available

ACD/Labs

1.11

Not Available

Not Available

OPERA

2.09

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.92e-02 (4)

9.09e-03

1.43e-03 to 5.70e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.70e-02 mol/L

Not Available

Not Available

NICEATM

1.17e-02 mol/L

Not Available

Available

OPERA

1.43e-03 mol/L

OPERA Model Report

Available

TEST

6.49e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.52 (2)

1.52

1.46 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59 g/cm^3

Not Available

Not Available

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

219 to 245

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

245 °C

Not Available

Not Available

TEST

219 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

181 (4)

173

158 to 221

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

168 °C

Not Available

Not Available

NICEATM

221 °C

Not Available

Available

OPERA

158 °C

OPERA Model Report

Available

TEST

178 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

346

305 to 482

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

404 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

482 °C

Not Available

Not Available

OPERA

319 °C

OPERA Model Report

Available

TEST

346 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.01e-07 (4)

1.70e-07

1.89e-09 to 1.66e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.99e-08 mmHg

Not Available

Available

ACD/Labs

1.89e-09 mmHg

Not Available

Not Available

OPERA

1.66e-06 mmHg

OPERA Model Report

Available

TEST

2.51e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.44e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.79

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

52.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

123 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

123 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

186 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.45e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.7 (3)

-

2.43

-

1.89 to 42.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

186 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.45e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.7 (3)

2.43

1.89 to 42.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

42.7

Not Available

Available

OPERA

2.43

OPERA Model Report

Available

TEST

1.89

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7H-Purin-2-amine, 7-methyl-6-(methylthio)-
7-Methyl-6-(methylsulfanyl)-7H-purin-2-amine
104802-81-5 Active CAS-RN
2-Amino-6-methylthio-7-methylpurine
BRN 5536196
7-Methyl-6-(methylthio)-7H-purin-2-amine
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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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