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Prolyl histamine hydrochloride
179308-53-3 | DTXSID20170794

Searched by InChIKey Skeleton: Found 1 result for 'OCASMTZDEUOLQA'.

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Intrinsic Properties

Molecular Formula: C10H18Cl2N4O

Average Mass: 281.18 g/mol

Monoisotopic Mass: 280.085767 g/mol

Structural Identifiers

IUPAC Name: N-[2-(1H-Imidazol-5-yl)ethyl]-L-prolinamide--hydrogen chloride (1/2)

SMILES: Cl.Cl.O=C(NCCC1=CN=CN1)[C@@H]1CCCN1

InChI String: InChI=1S/C10H16N4O.2ClH/c15-10(9-2-1-4-12-9)13-5-3-8-6-11-7-14-8;;/h6-7,9,12H,1-5H2,(H,11,14)(H,13,15);2*1H/t9-;;/m0../s1

InChIKey: OCASMTZDEUOLQA-WWPIYYJJSA-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/DTXSID20170794 (accessed July 22, 2018), Prolyl histamine 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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.776 (4)

-

-0.968

-

-1.54 to 3.69e-01

-

Water Solubility

-

2.25e-01 (3)

-

9.83e-02

-

7.85e-03 to 5.69e-01

mol/L

Density

-

1.23 (2)

-

1.23

-

1.20 to 1.25

g/cm^3

Flash Point

-

279 (2)

-

279

-

262 to 296

°C

Melting Point

-

153 (3)

-

163

-

129 to 167

°C

Boiling Point

-

401 (4)

-

365

-

308 to 565

°C

Surface Tension

-

54.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.79e-08 (4)

-

1.68e-08

-

8.38e-13 to 3.81e-08

mmHg

LogKoa: Octanol-Air

-

9.20 (1)

- - - - -

Henry's Law

-

1.39e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

56.2 (1)

- - - -

cm^3

Molar Volume

-

174 (1)

- - - -

cm^3

Polarizability

-

22.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.776 (4)

-0.968

-1.54 to 3.69e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-1.41

Not Available

Available

ACD/Labs Consensus

-0.529

Not Available

Not Available

ACD/Labs

-1.54

Not Available

Not Available

OPERA

3.69e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.25e-01 (3)

9.83e-02

7.85e-03 to 5.69e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.69e-01 mol/L

Not Available

Available

OPERA

9.83e-02 mol/L

OPERA Model Report

Available

TEST

7.85e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.20 to 1.25

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

279 (2)

279

262 to 296

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

296 °C

Not Available

Not Available

TEST

262 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

153 (3)

163

129 to 167

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

129 °C

Not Available

Available

OPERA

163 °C

OPERA Model Report

Available

TEST

167 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (4)

365

308 to 565

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

308 °C

Not Available

Available

ACD/Labs

565 °C

Not Available

Not Available

OPERA

340 °C

OPERA Model Report

Available

TEST

390 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.79e-08 (4)

1.68e-08

8.38e-13 to 3.81e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.81e-08 mmHg

Not Available

Available

ACD/Labs

8.38e-13 mmHg

Not Available

Not Available

OPERA

1.18e-09 mmHg

OPERA Model Report

Available

TEST

3.25e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.20

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.39e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

56.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

34.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.09e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.33 (3)

-

2.19

-

6.07e-01 to 16.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

34.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.09e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.33 (3)

2.19

6.07e-01 to 16.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.2

Not Available

Available

OPERA

2.19

OPERA Model Report

Available

TEST

6.07e-01

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Prolyl histamine hydrochloride
N-[2-(1H-Imidazol-5-yl)ethyl]-L-prolinamide--hydrogen chloride (1/2)
2-Pyrrolidinecarboxamide, N-[2-(1H-imidazol-5-yl)ethyl]-, (2S)-, hydrochloride (1:2)
179308-53-3 Active CAS-RN
UNII-IML55D108L FDA Registry Number
2-Pyrrolidinecarboxamide, N-(2-(1H-imidazol-4-yl)ethyl)-, dihydrochloride,
2-Pyrrolidinecarboxamide, N-(2-(1H-imidazol-4-yl)ethyl)-, dihydrochloride, (2S)-
Prolyl histamine HCl
Prolylhistamine
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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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