Success!

Failed to copy.

2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-dihydrochloride
903884-69-5 | DTXSID30238112

Searched by CAS-RN: Found 1 result for '903884-69-5'.

Image not found
Intrinsic Properties

Molecular Formula: C12H19Cl2N3O2

Average Mass: 308.2 g/mol

Monoisotopic Mass: 307.085432 g/mol

Structural Identifiers

IUPAC Name: (2R,3S)-2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one--hydrogen chloride (1/2)

SMILES: Cl.Cl.N[C@H]([C@@H](O)C1=CC=NC=C1)C(=O)N1CCCC1

InChI String: InChI=1S/C12H17N3O2.2ClH/c13-10(12(17)15-7-1-2-8-15)11(16)9-3-5-14-6-4-9;;/h3-6,10-11,16H,1-2,7-8,13H2;2*1H/t10-,11+;;/m1../s1

InChIKey: DKVBXOUFRJLCSD-OXPNAJOUSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID30238112 (accessed June 21, 2018), 2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-dihydrochloride

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

-

7.70e-02 (4)

-

-0.179

-

-1.44 to 2.11

-

Water Solubility

-

3.27e-02 (3)

-

2.41e-02

-

7.66e-03 to 6.64e-02

mol/L

Density

-

1.24 (2)

-

1.24

-

1.20 to 1.28

g/cm^3

Flash Point

-

250 (2)

-

250

-

242 to 257

°C

Melting Point

-

172 (3)

-

164

-

145 to 206

°C

Boiling Point

-

371 (4)

-

333

-

316 to 502

°C

Surface Tension

-

66.3 (1)

- - - -

dyn/cm

Thermal Conductivity

-

185 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.09e-08 (4)

-

2.07e-08

-

6.82e-11 to 4.19e-08

mmHg

Viscosity

-

149 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

1.84e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

63.5 (1)

- - - -

cm^3

Molar Volume

-

184 (1)

- - - -

cm^3

Polarizability

-

25.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.70e-02 (4)

-0.179

-1.44 to 2.11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-1.44

Not Available

Available

ACD/Labs Consensus

-0.379

Not Available

Not Available

ACD/Labs

2.10e-02

Not Available

Not Available

OPERA

2.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.27e-02 (3)

2.41e-02

7.66e-03 to 6.64e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.66e-03 mol/L

Not Available

Available

OPERA

2.41e-02 mol/L

OPERA Model Report

Available

TEST

6.64e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.20 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

250 (2)

250

242 to 257

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 °C

Not Available

Not Available

TEST

242 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

172 (3)

164

145 to 206

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

206 °C

Not Available

Available

OPERA

164 °C

OPERA Model Report

Available

TEST

145 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (4)

333

316 to 502

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

318 °C

Not Available

Available

ACD/Labs

502 °C

Not Available

Not Available

OPERA

316 °C

OPERA Model Report

Available

TEST

348 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.3 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

185 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

185 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.09e-08 (4)

2.07e-08

6.82e-11 to 4.19e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.45e-08 mmHg

Not Available

Available

ACD/Labs

6.82e-11 mmHg

Not Available

Not Available

OPERA

6.97e-09 mmHg

OPERA Model Report

Available

TEST

4.19e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

149 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.84e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

63.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

184 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

184 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

81.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.17 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

13.3 (3)

-

1.52

-

7.43e-01 to 37.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

81.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

81.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.17 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13.3 (3)

1.52

7.43e-01 to 37.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

37.7

Not Available

Available

OPERA

1.52

OPERA Model Report

Available

TEST

7.43e-01

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one, (2R,3S)-dihydrochloride
(2R,3S)-2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one--hydrogen chloride (1/2)
1-Propanone, 2-amino-3-hydroxy-3-(4-pyridinyl)-1-(1-pyrrolidinyl)-, (2R,3S)-, hydrochloride (1:2)
903884-69-5 Active CAS-RN
UNII-520S60B45P FDA Registry Number
(-)-(2R,3S)-2-Amino-3-hydroxy-3-(pyridin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one dihydrochloride
1-Propanone, 2-amino-3-hydroxy-3-(4-pyridinyl)-1-(1-pyrrolidinyl)-, hydrochloride (1:2), (2R,3S)-
Pyrrolidine, 1-((2R,3S)-2-amino-3-hydroxy-1-oxo-3-(4-pyridinyl)propyl)-, dihydrochloride
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

Imgnotfound