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6H-Purin-6-one, 1,7-dihydro-2-(methylamino)- (9CI)
10030-78-1 | DTXSID60143124

Searched by CAS-RN: Found 1 result for '10030-78-1'.

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Intrinsic Properties

Molecular Formula: C6H7N5O

Average Mass: 165.156 g/mol

Monoisotopic Mass: 165.065060 g/mol

Structural Identifiers

IUPAC Name: 2-(Methylamino)-3,7-dihydro-6H-purin-6-one

SMILES: CNC1=NC(=O)C2=C(N1)N=CN2

InChI String: InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)

InChIKey: SGSSKEDGVONRGC-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/DTXSID60143124 (accessed July 22, 2018), 6H-Purin-6-one, 1,7-dihydro-2-(methylamino)- (9CI)

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

-

-1.03 (5)

-

-1.04

-

-1.85 to -0.406

-

Water Solubility

-

1.28 (4)

-

1.40e-02

-

4.84e-03 to 5.08

mol/L

Density

-

1.78 (2)

-

1.78

-

1.77 to 1.79

g/cm^3

Flash Point

-

220 (2)

-

220

-

190 to 249

°C

Melting Point

-

244 (4)

-

234

-

211 to 298

°C

Boiling Point

-

404 (4)

-

410

-

297 to 496

°C

Surface Tension

-

77.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.56e-07 (4)

-

1.50e-09

-

2.09e-10 to 3.02e-06

mmHg

LogKoa: Octanol-Air

-

8.32 (1)

- - - - -

Henry's Law

-

7.27e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.85 (1)

- - - - -

Molar Refractivity

-

41.0 (1)

- - - -

cm^3

Molar Volume

-

92.0 (1)

- - - -

cm^3

Polarizability

-

16.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.03 (5)

-1.04

-1.85 to -0.406

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.30

Not Available

Not Available

NICEATM

-0.406

Not Available

Available

ACD/Labs Consensus

-1.04

Not Available

Not Available

ACD/Labs

-1.85

Not Available

Not Available

OPERA

-0.538

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.28 (4)

1.40e-02

4.84e-03 to 5.08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.08 mol/L

Not Available

Not Available

NICEATM

5.20e-03 mol/L

Not Available

Available

OPERA

2.27e-02 mol/L

OPERA Model Report

Available

TEST

4.84e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.78 (2)

1.78

1.77 to 1.79

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.79 g/cm^3

Not Available

Not Available

TEST

1.77 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

220 (2)

220

190 to 249

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

249 °C

Not Available

Not Available

TEST

190 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

244 (4)

234

211 to 298

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

298 °C

Not Available

Available

OPERA

235 °C

OPERA Model Report

Available

TEST

233 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

404 (4)

410

297 to 496

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

496 °C

Not Available

Not Available

NICEATM

297 °C

Not Available

Available

ACD/Labs

488 °C

Not Available

Not Available

OPERA

332 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

77.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.56e-07 (4)

1.50e-09

2.09e-10 to 3.02e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.89e-09 mmHg

Not Available

Available

ACD/Labs

1.11e-09 mmHg

Not Available

Not Available

OPERA

2.09e-10 mmHg

OPERA Model Report

Available

TEST

3.02e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.27e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.27e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.85

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

41.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

92.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.0 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

55.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.52e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.10e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.2 (3)

-

2.19

-

8.07e-01 to 27.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

55.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

55.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.52e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.52e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.10e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.10e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.2 (3)

2.19

8.07e-01 to 27.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

27.7

Not Available

Available

OPERA

2.19

OPERA Model Report

Available

TEST

8.07e-01

TEST Report

Not Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
6H-Purin-6-one, 1,7-dihydro-2-(methylamino)- (9CI)
2-(Methylamino)-3,7-dihydro-6H-purin-6-one
6H-Purin-6-one, 3,7-dihydro-2-(methylamino)-
10030-78-1 Active CAS-RN
Guanine, N-methyl-
6-Hydroxy-2-methylaminopurine
2-Methylamino-6-oxopurine
N2-Methylguanine
2-Methylguanine
2-Monomethylamino-6-hydroxypurine
NSC 90400
Purine, 6-hydroxy-2-methylamino-
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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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