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1H-Indazole, 5-chloro-3-(2-(dimethylamino)ethoxy)-1-(p-methoxybenzyl)-, monohydrochloride
2047-62-3 | DTXSID30174445

Searched by CAS-RN: Found 1 result for '2047-62-3'.

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Intrinsic Properties

Molecular Formula: C19H23Cl2N3O2

Average Mass: 396.31 g/mol

Monoisotopic Mass: 395.116732 g/mol

Structural Identifiers

IUPAC Name: 2-({5-Chloro-1-[(4-methoxyphenyl)methyl]-1H-indazol-3-yl}oxy)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)

SMILES: Cl.COC1=CC=C(CN2N=C(OCCN(C)C)C3=C2C=CC(Cl)=C3)C=C1

InChI String: InChI=1S/C19H22ClN3O2.ClH/c1-22(2)10-11-25-19-17-12-15(20)6-9-18(17)23(21-19)13-14-4-7-16(24-3)8-5-14;/h4-9,12H,10-11,13H2,1-3H3;1H

InChIKey: IIYUJPPRYUPUSY-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/DTXSID30174445 (accessed April 22, 2018), 1H-Indazole, 5-chloro-3-(2-(dimethylamino)ethoxy)-1-(p-methoxybenzyl)-, monohydrochloride

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

-

3.55 (4)

-

3.78

-

2.35 to 4.26

-

Water Solubility

-

1.57e-02 (3)

-

6.63e-04

-

1.51e-05 to 4.64e-02

mol/L

Density

-

1.23 (1)

- - - -

g/cm^3

Flash Point

-

265 (2)

-

265

-

264 to 266

°C

Melting Point

-

156 (3)

-

172

-

111 to 186

°C

Boiling Point

-

392 (4)

-

371

-

312 to 516

°C

Vapor Pressure

-

5.60e-09 (4)

-

9.68e-10

-

9.40e-11 to 2.04e-08

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

6.57e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.55 (4)

3.78

2.35 to 4.26

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.35

Not Available

Available

ACD/Labs Consensus

4.26

Not Available

Not Available

ACD/Labs

4.22

Not Available

Not Available

OPERA

3.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.57e-02 (3)

6.63e-04

1.51e-05 to 4.64e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.64e-02 mol/L

Not Available

Available

OPERA

6.63e-04 mol/L

OPERA Model Report

Available

TEST

1.51e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

265 (2)

265

264 to 266

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

266 °C

Not Available

Not Available

TEST

264 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

156 (3)

172

111 to 186

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

172 °C

Not Available

Available

OPERA

186 °C

OPERA Model Report

Available

TEST

111 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

392 (4)

371

312 to 516

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

312 °C

Not Available

Available

ACD/Labs

516 °C

Not Available

Not Available

OPERA

336 °C

OPERA Model Report

Available

TEST

405 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.60e-09 (4)

9.68e-10

9.40e-11 to 2.04e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.33e-10 mmHg

Not Available

Available

ACD/Labs

9.40e-11 mmHg

Not Available

Not Available

OPERA

2.04e-08 mmHg

OPERA Model Report

Available

TEST

1.70e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.57e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.57e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.27 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.27 (1)

- - - -

days

Bioconcentration Factor

-

132 (3)

-

133

-

89.3 to 174

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.27 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.27 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

132 (3)

133

89.3 to 174

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

174

Not Available

Available

OPERA

133

OPERA Model Report

Available

TEST

89.3

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Indazole, 5-chloro-3-(2-(dimethylamino)ethoxy)-1-(p-methoxybenzyl)-, monohydrochloride
2-({5-Chloro-1-[(4-methoxyphenyl)methyl]-1H-indazol-3-yl}oxy)-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
Ethanamine, 2-[[5-chloro-1-[(4-methoxyphenyl)methyl]-1H-indazol-3-yl]oxy]-N,N-dimethyl-, hydrochloride (1:1)
2047-62-3 Active CAS-RN
5-Chloro-3-(2-(dimethylamino)ethoxy)-1-(p-methoxybenzyl)-1H-indazole monohydrochloride
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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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