Success!

Failed to copy.

(S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoic acid
156130-41-5 | DTXSID30433261

Searched by CAS-RN: Found 1 result for '156130-41-5'.

Image not found
Intrinsic Properties

Molecular Formula: C23H29NO3

Average Mass: 367.489 g/mol

Monoisotopic Mass: 367.214744 g/mol

Structural Identifiers

IUPAC Name: (2S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid

SMILES: C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

InChI String: InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19-,23+/m0/s1

InChIKey: KSBSLJKYJXTATP-WCAVRKLYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID30433261 (accessed July 23, 2018), (S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoic acid

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

-

3.81 (4)

-

4.16

-

2.43 to 4.50

-

Water Solubility

-

1.01e-03 (3)

-

8.83e-05

-

1.57e-05 to 2.92e-03

mol/L

Density

-

1.16 (2)

-

1.16

-

1.13 to 1.18

g/cm^3

Flash Point

-

273 (2)

-

273

-

258 to 288

°C

Melting Point

-

178 (3)

-

181

-

148 to 205

°C

Boiling Point

-

423 (4)

-

403

-

333 to 553

°C

Surface Tension

-

45.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

150 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.45e-09 (4)

-

2.93e-10

-

4.82e-13 to 5.21e-09

mmHg

Viscosity

-

53.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.46 (1)

- - - - -

Henry's Law

-

1.25e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

325 (1)

- - - -

cm^3

Polarizability

-

42.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.81 (4)

4.16

2.43 to 4.50

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.43

Not Available

Available

ACD/Labs Consensus

4.06

Not Available

Not Available

ACD/Labs

4.50

Not Available

Not Available

OPERA

4.26

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.01e-03 (3)

8.83e-05

1.57e-05 to 2.92e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.92e-03 mol/L

Not Available

Available

TEST

1.57e-05 mol/L

TEST Report

Not Available

OPERA

8.83e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

1.13 to 1.18

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.13 g/cm^3

Not Available

Not Available

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

273 (2)

273

258 to 288

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

288 °C

Not Available

Not Available

TEST

258 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

178 (3)

181

148 to 205

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

181 °C

Not Available

Available

TEST

148 °C

TEST Report

Not Available

OPERA

205 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

423 (4)

403

333 to 553

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

333 °C

Not Available

Available

ACD/Labs

553 °C

Not Available

Not Available

TEST

421 °C

TEST Report

Not Available

OPERA

385 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.7 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

150 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.45e-09 (4)

2.93e-10

4.82e-13 to 5.21e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.28e-11 mmHg

Not Available

Available

ACD/Labs

4.82e-13 mmHg

Not Available

Not Available

TEST

5.21e-09 mmHg

TEST Report

Not Available

OPERA

5.24e-10 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

53.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

53.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.46

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.25e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

325 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

325 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.45e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.21 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.37e-01 (1)

- - - -

days

Bioconcentration Factor

-

641 (3)

-

68.8

-

21.6 to 1830

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.45e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.21 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.37e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.37e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

641 (3)

68.8

21.6 to 1830

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1830

Not Available

Available

TEST

21.6

TEST Report

Not Available

OPERA

68.8

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoic acid
(2S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
1-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-alpha-(phenylmethyl)-, (alphaS,3R,4R)-
156130-41-5 Active CAS-RN
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