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4-Piperidinecarboxylic Acid, Methyl Ester, Hydrochloride (1:1)
CAS: 7462-86-4 | C7H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7462-86-4
Molecular Formula:
C7H14ClNO2
Molecular Mass:
179.65 g/mol
Names and Synonyms:
4-Piperidinecarboxylic Acid, Methyl Ester, Hydrochloride (1:1)
4-Piperidinecarboxylic acid, methyl ester, hydrochloride (1:1)
4-Piperidinecarboxylic acid, methyl ester, hydrochloride
Methyl isonipecotate hydrochloride
Methyl piperidine-4-carboxylate hydrochloride
Piperidin-4-carboxylic acid methyl ester hydrochloride
Identifiers:
SMILES:
COC(=O)C1CCNCC1.Cl
InChI:
InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-2-4-8-5-3-6;/h6,8H,2-5H2,1H3;1H
Key Properties
Melting Point
160-161 °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 |
| 179.647 g/mol | RDKit | |
| 179.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-2-4-8-5-3-6;/h6,8H,2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XAVNWNCTXQDFLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.5807999999999998 | RDKit |
| Molar Refractivity | 44.85770000000002 | RDKit |
