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Molecule
3-Hydroxypiperidine Hydrochloride
CAS: 64051-79-2 · C5H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64051-79-2
- Molecular Formula
- C5H12ClNO
- Molecular Mass
- 137.61 g/mol
Identifiers
CAS Registry Number
64051-79-2
SMILES
Cl.OC1CCCNC1
InChI Key
VLECDMDGMKPUSK-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO.ClH/c7-5-2-1-3-6-4-5;/h5-7H,1-4H2;1H
Names and Synonyms
- 3-Hydroxypiperidine Hydrochloride Systematic Name
- 3-Piperidinol, hydrochloride (1:1) Synonym
- 3-Piperidinol, hydrochloride Synonym
- 3-Hydroxypiperidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.61 g/mol | CAS Common Chemistry |
| 137.607 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO.ClH/c7-5-2-1-3-6-4-5;/h5-7H,1-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VLECDMDGMKPUSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-250 °C | CAS Common Chemistry |
| Name | 3-Hydroxypiperidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 0.1524999999999999 | RDKit |
| 0.1525 | RDKit | |
| Molar Refractivity | 35.3585 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 137.61 g/mol. Edit any field — others recompute live.
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