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Pipecolic Acid
CAS: 4043-87-2 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4043-87-2
Molecular Formula:
C6H11NO2
Molecular Weight:
129.15900000000002 g/mol
Names and Synonyms:
Pipecolic Acid
Pipecolic acid
Piperidine-6-carboxylic acid
2-Piperidinylcarboxylic acid
2-Pipecolinic acid
NSC 17125
DL-Pipecolinic acid
(RS)-2-Piperidinecarboxylic acid
(±)-Pipecolic acid
(±)-Pipecolinic acid
DL-2-Piperidinecarboxylic acid
(±)-2-Piperidinecarboxylic acid
DL-Pipecolic acid
2-Carboxypiperidine
Piperolinic acid
α-Pipecolinic acid
Pipecolinic acid
Homoproline
Hexahydro-2-picolinic acid
Dihydrobaikiane
2-Piperidinecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CCCCN1
InChI:
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
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 | 129.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 264 °C None | Legacy Database |
| cas-name | Pipecolic acid None | Legacy Database |
| LogP | 0.21310000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.15900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.27749999999999 | RDKit |
