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4-Piperidinecarboxylic Acid, Hydrochloride (1:1)
CAS: 5984-56-5 | C6H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5984-56-5
Molecular Formula:
C6H12ClNO2
Molecular Mass:
165.62 g/mol
Names and Synonyms:
4-Piperidinecarboxylic Acid, Hydrochloride (1:1)
4-Piperidinecarboxylic acid, hydrochloride (1:1)
Isonipecotic acid, hydrochloride
4-Piperidinecarboxylic acid, hydrochloride
Identifiers:
SMILES:
Cl.O=C(O)C1CCNCC1
InChI:
InChI=1S/C6H11NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h5,7H,1-4H2,(H,8,9);1H
Key Properties
Melting Point
293 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.62 g/mol | CAS Common Chemistry |
| 165.61999999999998 g/mol | RDKit | |
| 165.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h5,7H,1-4H2,(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NVUYWKBRSRPYMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C (decomp) | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.4924 | RDKit |
| Molar Refractivity | 40.47750000000001 | RDKit |
