Success!

Failed to copy.

Mexiletine
31828-71-4 | DTXSID8048446

Searched by Approved Name: Found 1 result for 'Mexiletine'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C11H17NO

Average Mass: 179.263 g/mol

Monoisotopic Mass: 179.131014 g/mol

Structural Identifiers

IUPAC Name: 1-(2,6-Dimethylphenoxy)propan-2-amine

SMILES: CC(N)COC1=C(C)C=CC=C1C

InChI String: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3

InChIKey: VLPIATFUUWWMKC-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID8048446 (accessed July 20, 2018), Mexiletine

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

Transformation product DTXSID10891582 confirmed by NMR in 10.1021/acs.est.5b05186

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.15 (1)

2.33 (5)

-

2.39

2.15

2.04 to 2.61

-

Water Solubility

-

1.77e-02 (4)

-

1.17e-02

-

1.47e-03 to 4.60e-02

mol/L

Density

-

9.72e-01 (2)

-

9.72e-01

-

9.64e-01 to 9.79e-01

g/cm^3

Flash Point

-

110 (2)

-

110

-

107 to 112

°C

Melting Point

204 (1)

78.5 (4)

-

61.0

204

35.3 to 157

°C

Boiling Point

-

267 (5)

-

270

-

244 to 283

°C

Surface Tension

-

34.4 (2)

-

34.4

-

33.9 to 35.0

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.04e-02 (4)

-

4.00e-03

-

8.43e-04 to 3.29e-02

mmHg

Viscosity

-

4.07 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.49 (1)

- - - - -

Henry's Law

-

1.05e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

55.3 (1)

- - - -

cm^3

Molar Volume

-

183 (1)

- - - -

cm^3

Polarizability

-

21.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.15 (1)

-

2.15

Predicted

2.33 (5)

2.39

2.04 to 2.61

Experimental

Source

Result

PhysPropNCCT

2.15

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.61

Not Available

Not Available

NICEATM

2.39

Not Available

Available

ACD/Labs Consensus

2.43

Not Available

Not Available

ACD/Labs

2.16

Not Available

Not Available

OPERA

2.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.77e-02 (4)

1.17e-02

1.47e-03 to 4.60e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.60e-02 mol/L

Not Available

Not Available

NICEATM

1.85e-02 mol/L

Not Available

Available

TEST

4.86e-03 mol/L

TEST Report

Not Available

OPERA

1.47e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.72e-01 (2)

9.72e-01

9.64e-01 to 9.79e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.79e-01 g/cm^3

Not Available

Not Available

TEST

9.64e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

110 (2)

110

107 to 112

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

107 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

204 (1)

-

204

Predicted

78.5 (4)

61.0

35.3 to 157

Experimental

Source

Result

PhysPropNCCT

204 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

55.4 °C

Not Available

Not Available

NICEATM

35.3 °C

Not Available

Available

TEST

66.6 °C

TEST Report

Not Available

OPERA

157 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

267 (5)

270

244 to 283

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

266 °C

Not Available

Not Available

NICEATM

244 °C

Not Available

Available

ACD/Labs

272 °C

Not Available

Not Available

TEST

283 °C

TEST Report

Not Available

OPERA

270 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.4 (2)

34.4

33.9 to 35.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 dyn/cm

Not Available

Not Available

TEST

33.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.04e-02 (4)

4.00e-03

8.43e-04 to 3.29e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.57e-03 mmHg

Not Available

Available

ACD/Labs

6.42e-03 mmHg

Not Available

Not Available

TEST

8.43e-04 mmHg

TEST Report

Not Available

OPERA

3.29e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.07 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.05e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

55.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

183 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

183 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

93.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.31 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.75e-01 (1)

- - - -

days

Bioconcentration Factor

-

342 (3)

-

25.8

-

4.24 to 995

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

93.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

93.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.31 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.75e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

342 (3)

25.8

4.24 to 995

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

995

Not Available

Available

TEST

25.8

TEST Report

Not Available

OPERA

4.24

OPERA Model Report

Available

Found 24 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Mexiletine
1-(2,6-Dimethylphenoxy)propan-2-amine
2-Propanamine, 1-(2,6-dimethylphenoxy)-
31828-71-4 Active CAS-RN
2-Propanamine, 1-(2,6-dimethylphenoxy)-
(.+-.)-2-Amino-1-(2',6'-dimethylphenoxy)propane
(.+-.)-Mexiletine
(RS)-Mexiletine
[2-[(2,6-Dimethylphenyl)oxy]-1-methylethyl]amine
1-(2',6'-Dimethylphenoxy)-2-aminopropane
1-(2,6-Dimethylphenoxy)-2-propanamine
1-Methyl-2-(2,6-xylyloxy)ethylamine
2-Amino-1-(2,6-dimethylphenoxy)propane
dl-Mexiletine
Ethylamine, 1-methyl-2-(2,6-xylyloxy)-
Mexiletin
mexiletina
BRN 2092205
EINECS 250-825-7
Mexiletinum
UNII-1U511HHV4Z FDA Registry Number
(+-)-1-(2,6-dimethylphenoxy)propan-2-amine
(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane
1-methyl-2-(2,6-xylyloxy)ethanamine
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