Success!

Failed to copy.

9H-Purine-6-thiol, 9-cyclopentyl-
6165-00-0 | DTXSID00210662

Searched by CAS-RN: Found 1 result for '6165-00-0'.

Image not found
Intrinsic Properties

Molecular Formula: C10H12N4S

Average Mass: 220.29 g/mol

Monoisotopic Mass: 220.078268 g/mol

Structural Identifiers

IUPAC Name: 9-Cyclopentyl-3,9-dihydro-6H-purine-6-thione

SMILES: S=C1N=CNC2=C1N=CN2C1CCCC1

InChI String: InChI=1S/C10H12N4S/c15-10-8-9(11-5-12-10)14(6-13-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)

InChIKey: AMLJKGIHHITBDS-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00210662 (accessed May 21, 2018), 9H-Purine-6-thiol, 9-cyclopentyl-

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

-

1.94 (5)

-

1.92

-

1.24 to 2.92

-

Water Solubility

-

2.27e-04 (3)

-

1.41e-04

-

4.33e-05 to 4.96e-04

mol/L

Density

-

1.58 (2)

-

1.58

-

1.56 to 1.60

g/cm^3

Flash Point

-

232 (2)

-

232

-

221 to 244

°C

Melting Point

-

186 (4)

-

190

-

147 to 216

°C

Boiling Point

-

406 (4)

-

400

-

314 to 507

°C

Surface Tension

-

62.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.16e-07 (3)

-

1.50e-07

-

2.41e-09 to 1.95e-07

mmHg

LogKoa: Octanol-Air

-

9.71 (1)

- - - - -

Henry's Law

-

3.04e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.82 (1)

- - - - -

Molar Refractivity

-

61.4 (1)

- - - -

cm^3

Molar Volume

-

142 (1)

- - - -

cm^3

Polarizability

-

24.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.94 (5)

1.92

1.24 to 2.92

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92

Not Available

Not Available

NICEATM

1.24

Not Available

Available

ACD/Labs Consensus

1.92

Not Available

Not Available

ACD/Labs

2.02

Not Available

Not Available

OPERA

1.62

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.27e-04 (3)

1.41e-04

4.33e-05 to 4.96e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.96e-04 mol/L

Not Available

Not Available

NICEATM

4.33e-05 mol/L

Not Available

Available

OPERA

1.41e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.58 (2)

1.58

1.56 to 1.60

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56 g/cm^3

Not Available

Not Available

TEST

1.60 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

221 to 244

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

244 °C

Not Available

Not Available

TEST

221 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

186 (4)

190

147 to 216

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

216 °C

Not Available

Not Available

NICEATM

193 °C

Not Available

Available

OPERA

147 °C

OPERA Model Report

Available

TEST

187 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

406 (4)

400

314 to 507

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

507 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

ACD/Labs

479 °C

Not Available

Not Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

62.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-07 (3)

1.50e-07

2.41e-09 to 1.95e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.95e-07 mmHg

Not Available

Available

ACD/Labs

2.41e-09 mmHg

Not Available

Not Available

OPERA

1.50e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.71

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.04e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.04e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.82

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

61.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

142 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1070 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.13e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.98e-01 (1)

- - - -

days

Bioconcentration Factor

-

24.0 (2)

-

24.0

-

6.16 to 41.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1070 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1070 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.13e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.13e-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

1.98e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.98e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

24.0 (2)

24.0

6.16 to 41.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

41.8

Not Available

Available

OPERA

6.16

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9H-Purine-6-thiol, 9-cyclopentyl-
9-Cyclopentyl-3,9-dihydro-6H-purine-6-thione
6H-Purine-6-thione, 9-cyclopentyl-3,9-dihydro-
6165-00-0 Active CAS-RN
9-Cyclopentyl-6-mercaptopurine
9-Cyclopentyl-9H-purine-6-thiol
1,9-Dihydro-9-cyclopentyl-6H-purine-6-thione
NSC 19487
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