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Betahistine
5638-76-6 | DTXSID3022665

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3022665'.

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Intrinsic Properties

Molecular Formula: C8H12N2

Average Mass: 136.198 g/mol

Monoisotopic Mass: 136.100048 g/mol

Structural Identifiers

IUPAC Name: N-Methyl-2-(pyridin-2-yl)ethan-1-amine

SMILES: CNCCC1=NC=CC=C1

InChI String: InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

InChIKey: UUQMNUMQCIQDMZ-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/DTXSID3022665 (accessed July 22, 2018), Betahistine

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

0.68 (1)

4.19e-01 (5)

-

0.48

0.68

1.05e-01 to 7.18e-01

-

Water Solubility

-

2.22 (3)

-

3.06

-

4.09e-01 to 3.19

mol/L

Density

-

9.64e-01 (2)

-

9.64e-01

-

9.62e-01 to 9.67e-01

g/cm^3

Flash Point

-

94.0 (2)

-

94.0

-

91.4 to 96.7

°C

Melting Point

-

40.9 (4)

-

33.0

-

27.9 to 69.8

°C

Boiling Point

114 (1)

221 (5)

-

223

114

211 to 231

°C

Surface Tension

-

34.9 (2)

-

34.9

-

33.4 to 36.4

dyn/cm

Thermal Conductivity

-

163 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.17e-01 (4)

-

1.27e-01

-

2.77e-02 to 1.87e-01

mmHg

Viscosity

-

3.24 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.68 (1)

- - - - -

Henry's Law

-

2.58e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.51 (1)

- - - - -

Molar Refractivity

-

42.1 (1)

- - - -

cm^3

Molar Volume

-

141 (1)

- - - -

cm^3

Polarizability

-

16.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.68 (1)

-

0.68

Predicted

4.19e-01 (5)

0.48

1.05e-01 to 7.18e-01

Experimental

Source

Result

PhysPropNCCT

0.68

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.48

Not Available

Not Available

NICEATM

2.51e-01

Not Available

Available

ACD/Labs Consensus

5.39e-01

Not Available

Not Available

ACD/Labs

1.05e-01

Not Available

Not Available

OPERA

7.18e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.22 (3)

3.06

4.09e-01 to 3.19

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.19 mol/L

Not Available

Available

OPERA

3.06 mol/L

OPERA Model Report

Available

TEST

4.09e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.64e-01 (2)

9.64e-01

9.62e-01 to 9.67e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.67e-01 g/cm^3

Not Available

Not Available

TEST

9.62e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

94.0 (2)

94.0

91.4 to 96.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

96.7 °C

Not Available

Not Available

TEST

91.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

40.9 (4)

33.0

27.9 to 69.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

27.9 °C

Not Available

Not Available

NICEATM

33.2 °C

Not Available

Available

TEST

32.9 °C

TEST Report

Not Available

OPERA

69.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

114 (1)

-

114

Predicted

221 (5)

223

211 to 231

Experimental

Source

Result

SynQuest

114 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

217 °C

Not Available

Not Available

NICEATM

225 °C

Not Available

Available

ACD/Labs

211 °C

Not Available

Not Available

TEST

223 °C

TEST Report

Not Available

OPERA

231 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.9 (2)

34.9

33.4 to 36.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.4 dyn/cm

Not Available

Not Available

TEST

33.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

163 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.17e-01 (4)

1.27e-01

2.77e-02 to 1.87e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.77e-02 mmHg

Not Available

Available

ACD/Labs

1.87e-01 mmHg

Not Available

Not Available

TEST

1.29e-01 mmHg

TEST Report

Not Available

OPERA

1.24e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.24 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.68

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.58e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

42.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

141 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

54.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.35e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.52e-01 (1)

- - - -

days

Bioconcentration Factor

-

21.3 (3)

-

3.53

-

2.67 to 57.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

54.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

54.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.35e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.52e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21.3 (3)

3.53

2.67 to 57.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

57.7

Not Available

Available

TEST

2.67

TEST Report

Not Available

OPERA

3.53

OPERA Model Report

Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Betahistine
N-Methyl-2-(pyridin-2-yl)ethan-1-amine
2-Pyridineethanamine, N-methyl-
5638-76-6 Active CAS-RN
BRN 0112294
EINECS 227-086-4
beta-Histine
2-(2-(Methylamino)ethyl)pyridine
N-Methyl-2-pyridineethylamine
N-Methyl-N-beta-(2-pyridyl)ethylamine
NSC 42617
Pyridine, 2-(2-methylaminoethyl)-
(2-(2-Pyridyl)ethyl)methylamine
Serc base
Betahistina
Betahistinum
Betaistina
UNII-X32KK4201D FDA Registry Number
2-(beta-methylaminoethyl)pyridine
2-[2-(methylamino)ethyl]pyridine
N-methyl-2-(2-pyridinyl)ethanamine
N-methyl-2-pyridineethanamine
[2-(2-pyridyl)ethyl]methylamine
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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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