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1-Piperazinepropanol
CAS: 5317-32-8 | C7H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5317-32-8
Molecular Formula:
C7H16N2O
Molecular Weight:
144.218 g/mol
Names and Synonyms:
1-Piperazinepropanol
1-Piperazinepropanol
3-(1-Piperazinyl)-1-propanol
N-(3-Hydroxypropyl)piperazine
1-(3-Hydroxypropyl)piperazine
1-(3-Hydroxy-1-propyl)piperazine
3-(1-Piperazinyl)propanol
4-(3-Hydroxypropyl)piperazine
1-(3-Hydroxypropyl)-4-piperazine
3-(Piperazin-1-yl)propan-1-ol
Identifiers:
SMILES:
OCCCN1CCNCC1
InChI:
InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.22 g/mol | Legacy Database |
| cas-boiling-point | 115-120 °C @ Press: 0.7 Torr None | Legacy Database |
| cas-canonical-smile | OCCCN1CCNCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2O/c10-7-1-4-9-5-2-8-3-6-9/h8,10H,1-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LWEOFVINMVZGAS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200-215 °C None | Legacy Database |
| cas-name | 1-Piperazinepropanol None | Legacy Database |
| LogP | -0.7259999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.126263132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.0125 | RDKit |
