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4-Piperidinecarboxylic Acid, 1-Methyl-, Hydrochloride (1:1)
CAS: 71985-80-3 | C7H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71985-80-3
Molecular Formula:
C7H14ClNO2
Molecular Mass:
179.65 g/mol
Names and Synonyms:
4-Piperidinecarboxylic Acid, 1-Methyl-, Hydrochloride (1:1)
4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1)
4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride
Isonipecotic acid, 1-methyl-, hydrochloride
1-Methylisonipecotic acid hydrochloride
1-Methylpiperidine-4-carboxylic acid hydrochloride
4-Carboxy-1-methylpiperidinium chloride
N-Methylpiperidine-4-carboxylic acid hydrochloride
Identifiers:
SMILES:
CN1CCC(C(=O)O)CC1.Cl
InChI:
InChI=1S/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
Key Properties
Melting Point
231-232 °C
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 | 179.65 g/mol | CAS Common Chemistry |
| 179.64699999999996 g/mol | RDKit | |
| 179.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NLUDEWJJEMHIIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-232 °C | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | 0.8345999999999998 | RDKit |
| Molar Refractivity | 45.10480000000002 | RDKit |
