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Molecule
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
Identifiers
CAS Registry Number
5984-56-5
SMILES
Cl.O=C(O)C1CCNCC1
InChI Key
NVUYWKBRSRPYMH-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h5,7H,1-4H2,(H,8,9);1H
Names and Synonyms
- 4-Piperidinecarboxylic Acid, Hydrochloride (1:1) Synonym
- 4-Piperidinecarboxylic acid, hydrochloride (1:1) Synonym
- Isonipecotic acid, hydrochloride Synonym
- 4-Piperidinecarboxylic acid, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.62 g/mol | CAS Common Chemistry |
| 165.61999999999998 g/mol | RDKit | |
| 165.617 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 165.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClNO2.
