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Tandospirone hydrochloride
99095-10-0 | DTXSID30243943

Searched by CAS-RN: Found 1 result for '99095-10-0'.

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Intrinsic Properties

Molecular Formula: C21H30ClN5O2

Average Mass: 419.95 g/mol

Monoisotopic Mass: 419.208803 g/mol

Structural Identifiers

IUPAC Name: (3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione--hydrogen chloride (1/1)

SMILES: Cl.O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

InChI String: InChI=1S/C21H29N5O2.ClH/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;/h3,6-7,15-18H,1-2,4-5,8-14H2;1H/t15-,16+,17+,18-;

InChIKey: ACVFJYKNBOHIMH-DPFKZJTMSA-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/DTXSID30243943 (accessed June 19, 2018), Tandospirone hydrochloride

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

-

2.11 (4)

-

2.10

-

1.97 to 2.26

-

Water Solubility

-

5.87e-04 (3)

-

4.81e-04

-

4.24e-04 to 8.57e-04

mol/L

Density

-

1.24 (2)

-

1.24

-

1.24 to 1.25

g/cm^3

Flash Point

-

309 (2)

-

309

-

294 to 325

°C

Melting Point

-

193 (3)

-

179

-

166 to 235

°C

Boiling Point

-

433 (4)

-

393

-

331 to 614

°C

Surface Tension

-

54.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.75e-09 (4)

-

2.40e-09

-

5.23e-15 to 1.82e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.95e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

104 (1)

- - - -

cm^3

Molar Volume

-

309 (1)

- - - -

cm^3

Polarizability

-

41.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.11 (4)

2.10

1.97 to 2.26

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17

Not Available

Available

ACD/Labs Consensus

2.26

Not Available

Not Available

ACD/Labs

2.02

Not Available

Not Available

OPERA

1.97

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.87e-04 (3)

4.81e-04

4.24e-04 to 8.57e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.57e-04 mol/L

Not Available

Available

OPERA

4.81e-04 mol/L

OPERA Model Report

Available

TEST

4.24e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.24 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

309 (2)

309

294 to 325

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

325 °C

Not Available

Not Available

TEST

294 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

193 (3)

179

166 to 235

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

235 °C

Not Available

Available

OPERA

179 °C

OPERA Model Report

Available

TEST

166 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

433 (4)

393

331 to 614

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

347 °C

Not Available

Available

ACD/Labs

614 °C

Not Available

Not Available

OPERA

331 °C

OPERA Model Report

Available

TEST

439 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.75e-09 (4)

2.40e-09

5.23e-15 to 1.82e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.68e-09 mmHg

Not Available

Available

ACD/Labs

5.23e-15 mmHg

Not Available

Not Available

OPERA

1.82e-08 mmHg

OPERA Model Report

Available

TEST

1.10e-10 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

2.95e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.95e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

104 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

104 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

309 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

309 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

41.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

488 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.79e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.18 (1)

- - - -

days

Bioconcentration Factor

-

53.7 (3)

-

11.0

-

10.1 to 140

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

488 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

488 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.79e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.79e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.18 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

53.7 (3)

11.0

10.1 to 140

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

140

Not Available

Available

OPERA

10.1

OPERA Model Report

Available

TEST

11.0

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Tandospirone hydrochloride
(3aR,4S,7R,7aS)-2-{4-[4-(Pyrimidin-2-yl)piperazin-1-yl]butyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione--hydrogen chloride (1/1)
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-, hydrochloride (1:1)
99095-10-0 Active CAS-RN
UNII-RWR6SLB9P6 FDA Registry Number
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, hydrochloride (1:1), (3aR,4S,7R,7aS)-rel-
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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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