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Coclaurine
486-39-5 | DTXSID60197561

Searched by CAS-RN: Found 1 result for '486-39-5'.

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Intrinsic Properties

Molecular Formula: C17H19NO3

Average Mass: 285.343 g/mol

Monoisotopic Mass: 285.136493 g/mol

Structural Identifiers

IUPAC Name: (1S)-1-[(4-Hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

SMILES: COC1=C(O)C=C2[C@H](CC3=CC=C(O)C=C3)NCCC2=C1

InChI String: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

InChIKey: LVVKXRQZSRUVPY-HNNXBMFYSA-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/DTXSID60197561 (accessed June 19, 2018), Coclaurine

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

-

1.95 (5)

-

2.22

-

7.88e-01 to 2.74

-

Water Solubility

-

3.03e-03 (4)

-

1.16e-03

-

4.99e-04 to 9.31e-03

mol/L

Density

-

1.26 (1)

- - - -

g/cm^3

Flash Point

-

240 (2)

-

240

-

225 to 254

°C

Melting Point

220 (1)

191 (4)

-

195

220

168 to 207

°C

Boiling Point

-

411 (5)

-

392

-

337 to 497

°C

Thermal Conductivity

-

164 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.15e-08 (4)

-

9.64e-09

-

1.69e-10 to 1.07e-07

mmHg

Viscosity

-

72.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.25 (1)

- - - - -

Henry's Law

-

2.85e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.95 (5)

2.22

7.88e-01 to 2.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.74

Not Available

Not Available

NICEATM

7.88e-01

Not Available

Available

ACD/Labs Consensus

2.28

Not Available

Not Available

ACD/Labs

1.72

Not Available

Not Available

OPERA

2.22

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.03e-03 (4)

1.16e-03

4.99e-04 to 9.31e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.31e-03 mol/L

Not Available

Not Available

NICEATM

1.34e-03 mol/L

Not Available

Available

OPERA

4.99e-04 mol/L

OPERA Model Report

Available

TEST

9.68e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.26 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

240 (2)

240

225 to 254

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 °C

Not Available

Not Available

TEST

225 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

220 (1)

-

220

Predicted

191 (4)

195

168 to 207

Experimental

Source

Result

PhysPropNCCT

220 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

186 °C

Not Available

Not Available

NICEATM

207 °C

Not Available

Available

OPERA

204 °C

OPERA Model Report

Available

TEST

168 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

411 (5)

392

337 to 497

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

444 °C

Not Available

Not Available

NICEATM

337 °C

Not Available

Available

ACD/Labs

497 °C

Not Available

Not Available

OPERA

388 °C

OPERA Model Report

Available

TEST

392 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

164 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

164 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.15e-08 (4)

9.64e-09

1.69e-10 to 1.07e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.07e-07 mmHg

Not Available

Available

ACD/Labs

1.69e-10 mmHg

Not Available

Not Available

OPERA

6.94e-10 mmHg

OPERA Model Report

Available

TEST

1.86e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

72.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

72.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.85e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.85e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

390 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.20 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.37e-01 (1)

- - - -

days

Bioconcentration Factor

-

32.7 (3)

-

30.4

-

18.1 to 49.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

390 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

390 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.20 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.37e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.37e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

32.7 (3)

30.4

18.1 to 49.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

30.4

Not Available

Available

OPERA

49.7

OPERA Model Report

Available

TEST

18.1

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Coclaurine
(1S)-1-[(4-Hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1S)-
486-39-5 Active CAS-RN
UNII-CW1576313Y FDA Registry Number
(S)-coclaurine
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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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