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Molecule
4-Piperidinecarboxylic Acid, 1-Methyl-, Hydrochloride (1:1)
CAS: 71985-80-3 · C7H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71985-80-3
- Molecular Formula
- C7H14ClNO2
- Molecular Mass
- 179.65 g/mol
Identifiers
CAS Registry Number
71985-80-3
SMILES
CN1CCC(C(=O)O)CC1.Cl
InChI Key
NLUDEWJJEMHIIL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
Names and Synonyms
- 4-Piperidinecarboxylic Acid, 1-Methyl-, Hydrochloride (1:1) Synonym
- 4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1) Synonym
- 4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride Synonym
- Isonipecotic acid, 1-methyl-, hydrochloride Synonym
- 1-Methylisonipecotic acid hydrochloride Synonym
- 1-Methylpiperidine-4-carboxylic acid hydrochloride Synonym
- 4-Carboxy-1-methylpiperidinium chloride Synonym
- N-Methylpiperidine-4-carboxylic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.65 g/mol | CAS Common Chemistry |
| 179.64699999999996 g/mol | RDKit | |
| 179.647 g/mol | RDKit | |
| 179.644 g/mol | chempirical lib | |
| 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 |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 0.8345999999999998 | RDKit |
| 0.8346 | RDKit | |
| Molar Refractivity | 45.10480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 179.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 179.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO2.
